4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine

C75H97Cl5F9N7O2 — CID 159399483

IUPAC4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCc1ccc(CCCCN)cc1.NCC/C=C/c1cc(Cl)cc(Cl)c1.NCC/C=C/c1ccc(OC(F)(F)F)cc1.NCCCCc1cc(Cl)cc(Cl)c1.NCCCCc1ccc(C(F)(F)F)cc1.NCCCCc1ccc(OC(F)(F)F)cc1.NCCCCc1ccccc1Cl
InChIInChI=1S/C12H19N.C11H14F3NO.C11H12F3NO.C11H14F3N.C10H13Cl2N.C10H11Cl2N.C10H14ClN/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;2*12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15;12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15;2*11-9-5-8(3-1-2-4-13)6-10(12)7-9;11-10-7-2-1-5-9(10)6-3-4-8-12/h6-9H,2-5,10,13H2,1H3;4-7H,1-3,8,15H2;1,3-7H,2,8,15H2;4-7H,1-3,8,15H2;5-7H,1-4,13H2;1,3,5-7H,2,4,13H2;1-2,5,7H,3-4,6,8,12H2/b;;3-1+;;;3-1+;
InChIKeyLNDRPUNUGHMABA-ZCNNDTQCSA-N
MW1476.89 g/mol
LogP20.58
Rot. Bonds29

About 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine

4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 159399483) has the molecular formula C75H97Cl5F9N7O2 and a molecular weight of 1476.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID159399483
Molecular FormulaC75H97Cl5F9N7O2
Molecular Weight1476.89 g/mol
Exact Mass1473.60
IUPAC Name4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCc1ccc(CCCCN)cc1.NCC/C=C/c1cc(Cl)cc(Cl)c1.NCC/C=C/c1ccc(OC(F)(F)F)cc1.NCCCCc1cc(Cl)cc(Cl)c1.NCCCCc1ccc(C(F)(F)F)cc1.NCCCCc1ccc(OC(F)(F)F)cc1.NCCCCc1ccccc1Cl
InChIInChI=1S/C12H19N.C11H14F3NO.C11H12F3NO.C11H14F3N.C10H13Cl2N.C10H11Cl2N.C10H14ClN/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;2*12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15;12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15;2*11-9-5-8(3-1-2-4-13)6-10(12)7-9;11-10-7-2-1-5-9(10)6-3-4-8-12/h6-9H,2-5,10,13H2,1H3;4-7H,1-3,8,15H2;1,3-7H,2,8,15H2;4-7H,1-3,8,15H2;5-7H,1-4,13H2;1,3,5-7H,2,4,13H2;1-2,5,7H,3-4,6,8,12H2/b;;3-1+;;;3-1+;
InChIKeyLNDRPUNUGHMABA-ZCNNDTQCSA-N
XLogP20.58
TPSA200.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.89
LogP ≤ 520.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine (CID 159399483) is 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine is CCc1ccc(CCCCN)cc1.NCC/C=C/c1cc(Cl)cc(Cl)c1.NCC/C=C/c1ccc(OC(F)(F)F)cc1.NCCCCc1cc(Cl)cc(Cl)c1.NCCCCc1ccc(C(F)(F)F)cc1.NCCCCc1ccc(OC(F)(F)F)cc1.NCCCCc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is LNDRPUNUGHMABA-ZCNNDTQCSA-N. The full InChI is InChI=1S/C12H19N.C11H14F3NO.C11H12F3NO.C11H14F3N.C10H13Cl2N.C10H11Cl2N.C10H14ClN/c1-2-11-6-8-12(9-7-11)5-3-4-10-13;2*12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15;12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15;2*11-9-5-8(3-1-2-4-13)6-10(12)7-9;11-10-7-2-1-5-9(10)6-3-4-8-12/h6-9H,2-5,10,13H2,1H3;4-7H,1-3,8,15H2;1,3-7H,2,8,15H2;4-7H,1-3,8,15H2;5-7H,1-4,13H2;1,3,5-7H,2,4,13H2;1-2,5,7H,3-4,6,8,12H2/b;;3-1+;;;3-1+;.
What are the key properties of 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine?
4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 1476.89 g/mol, XLogP of 20.58, 29 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)butan-1-amine;4-(3,5-dichlorophenyl)butan-1-amine;(E)-4-(3,5-dichlorophenyl)but-3-en-1-amine;4-(4-ethylphenyl)butan-1-amine;4-[4-(trifluoromethoxy)phenyl]butan-1-amine;(E)-4-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;4-[4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 159399483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).