3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one

C109H114Cl3F7IN9O10 — CID 158798052

IUPAC3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one
SMILESC=Cc1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.C=Cc1ccc(C(C)C(=O)O)cc1F.C=Cc1ccc(C(C)C(C)=O)cc1F.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(C(=O)O)c1ccc(N)c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H24ClFN2O2.C23H22ClFN2O.C12H13FO.C11H12ClN3.C11H11FO2.C10H10FIO.C10H12FNO.C9H10FNO2/c1-15-12-21(27(26-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(10-11-28)22(25)13-18;1-4-17-8-9-18(13-22(17)25)16(3)23(28)11-10-21-12-15(2)26-27(21)20-7-5-6-19(24)14-20;1-4-10-5-6-11(7-12(10)13)8(2)9(3)14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-3-8-4-5-9(6-10(8)12)7(2)11(13)14;2*1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11)7(10)4-6/h3-7,12-14,16,28H,8-11H2,1-2H3;4-9,12-14,16H,1,10-11H2,2-3H3;4-8H,1H2,2-3H3;2-6H,7,13H2,1H3;3-7H,1H2,2H3,(H,13,14);3-6H,1-2H3;3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13)
InChIKeyITCOUDXEDHCNHP-UHFFFAOYSA-N
MW2076.41 g/mol
LogP25.67
Rot. Bonds29

About 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one

3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one (PubChem CID 158798052) has the molecular formula C109H114Cl3F7IN9O10 and a molecular weight of 2076.41 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one
PubChem CID158798052
Molecular FormulaC109H114Cl3F7IN9O10
Molecular Weight2076.41 g/mol
Exact Mass2073.67
IUPAC Name3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one
SMILESC=Cc1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.C=Cc1ccc(C(C)C(=O)O)cc1F.C=Cc1ccc(C(C)C(C)=O)cc1F.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(C(=O)O)c1ccc(N)c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H24ClFN2O2.C23H22ClFN2O.C12H13FO.C11H12ClN3.C11H11FO2.C10H10FIO.C10H12FNO.C9H10FNO2/c1-15-12-21(27(26-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(10-11-28)22(25)13-18;1-4-17-8-9-18(13-22(17)25)16(3)23(28)11-10-21-12-15(2)26-27(21)20-7-5-6-19(24)14-20;1-4-10-5-6-11(7-12(10)13)8(2)9(3)14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-3-8-4-5-9(6-10(8)12)7(2)11(13)14;2*1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11)7(10)4-6/h3-7,12-14,16,28H,8-11H2,1-2H3;4-9,12-14,16H,1,10-11H2,2-3H3;4-8H,1H2,2-3H3;2-6H,7,13H2,1H3;3-7H,1H2,2H3,(H,13,14);3-6H,1-2H3;3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13)
InChIKeyITCOUDXEDHCNHP-UHFFFAOYSA-N
XLogP25.67
TPSA311.70 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002076.41
LogP ≤ 525.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one?
The IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one (CID 158798052) is 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one.
What is the SMILES notation for 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one?
The canonical SMILES for 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one is C=Cc1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cc1F.C=Cc1ccc(C(C)C(=O)O)cc1F.C=Cc1ccc(C(C)C(C)=O)cc1F.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(C(=O)O)c1ccc(N)c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one?
The InChIKey is ITCOUDXEDHCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2.C23H22ClFN2O.C12H13FO.C11H12ClN3.C11H11FO2.C10H10FIO.C10H12FNO.C9H10FNO2/c1-15-12-21(27(26-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(10-11-28)22(25)13-18;1-4-17-8-9-18(13-22(17)25)16(3)23(28)11-10-21-12-15(2)26-27(21)20-7-5-6-19(24)14-20;1-4-10-5-6-11(7-12(10)13)8(2)9(3)14;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-3-8-4-5-9(6-10(8)12)7(2)11(13)14;2*1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11)7(10)4-6/h3-7,12-14,16,28H,8-11H2,1-2H3;4-9,12-14,16H,1,10-11H2,2-3H3;4-8H,1H2,2-3H3;2-6H,7,13H2,1H3;3-7H,1H2,2H3,(H,13,14);3-6H,1-2H3;3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13).
What are the key properties of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one?
3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one has a molecular weight of 2076.41 g/mol, XLogP of 25.67, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-(4-ethenyl-3-fluorophenyl)pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;3-(4-ethenyl-3-fluorophenyl)butan-2-one;2-(4-ethenyl-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one is sourced from PubChem (CID 158798052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).