3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride

C108H100Br2Cl3F9N10O11 — CID 160824599

About 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride

3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (PubChem CID 160824599) has the molecular formula C108H100Br2Cl3F9N10O11 and a molecular weight of 2151.20 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
• PubChem CID: 160824599
• Molecular Formula: C108H100Br2Cl3F9N10O11
• Molecular Weight: 2151.20 g/mol
• Exact Mass: 2146.49
• IUPAC Name: 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride
• SMILES: Cc1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.Cl.Fc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1Br.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(Br)c(F)c1.Nc1ccc(C2(O)COC2)c(F)c1.O=C(Nc1ccc(C2(O)COC2)c(F)c1)Oc1ccccc1.OC1(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2F)COC1
• InChI: InChI=1S/C23H22ClFN2O3.C23H22FNO2.C20H17BrFN.C16H14FNO4.C11H9ClF3N3.C9H10FNO2.C6H5BrFN.ClH/c1-15-9-19(27(26-15)18-4-2-3-17(24)12-18)6-7-20(28)10-16-5-8-21(22(25)11-16)23(29)13-30-14-23;24-22-13-20(11-12-21(22)23(26)16-27-17-23)25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19;21-19-12-11-18(13-20(19)22)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17;17-14-8-11(6-7-13(14)16(20)9-21-10-16)18-15(19)22-12-4-2-1-3-5-12;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;10-8-3-6(11)1-2-7(8)9(12)4-13-5-9;7-5-2-1-4(9)3-6(5)8;/h2-5,8-9,11-12,29H,6-7,10,13-14H2,1H3;1-13,26H,14-17H2;1-13H,14-15H2;1-8,20H,9-10H2,(H,18,19);1-5H,6,16H2;1-3,12H,4-5,11H2;1-3H,9H2;1H
• InChIKey: DPWWMMQWBDVAAZ-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 293.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.20
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The IUPAC name of 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride (CID 160824599) is 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride.

What is the SMILES notation for 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The canonical SMILES for 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is Cc1cc(CCC(=O)Cc2ccc(C3(O)COC3)c(F)c2)n(-c2cccc(Cl)c2)n1.Cl.Fc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1Br.NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.Nc1ccc(Br)c(F)c1.Nc1ccc(C2(O)COC2)c(F)c1.O=C(Nc1ccc(C2(O)COC2)c(F)c1)Oc1ccccc1.OC1(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2F)COC1.

What is the InChIKey of 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

The InChIKey is DPWWMMQWBDVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3.C23H22FNO2.C20H17BrFN.C16H14FNO4.C11H9ClF3N3.C9H10FNO2.C6H5BrFN.ClH/c1-15-9-19(27(26-15)18-4-2-3-17(24)12-18)6-7-20(28)10-16-5-8-21(22(25)11-16)23(29)13-30-14-23;24-22-13-20(11-12-21(22)23(26)16-27-17-23)25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19;21-19-12-11-18(13-20(19)22)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17;17-14-8-11(6-7-13(14)16(20)9-21-10-16)18-15(19)22-12-4-2-1-3-5-12;12-7-2-1-3-8(4-7)18-9(6-16)5-10(17-18)11(13,14)15;10-8-3-6(11)1-2-7(8)9(12)4-13-5-9;7-5-2-1-4(9)3-6(5)8;/h2-5,8-9,11-12,29H,6-7,10,13-14H2,1H3;1-13,26H,14-17H2;1-13H,14-15H2;1-8,20H,9-10H2,(H,18,19);1-5H,6,16H2;1-3,12H,4-5,11H2;1-3H,9H2;1H.

What are the key properties of 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride?

3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride has a molecular weight of 2151.20 g/mol, XLogP of 22.86, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-2-fluorophenyl)oxetan-3-ol;4-bromo-3-fluoroaniline;4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;3-[4-(dibenzylamino)-2-fluorophenyl]oxetan-3-ol;N,N-dibenzyl-4-bromo-3-fluoroaniline;phenyl N-[3-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 160824599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).