N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine

C17H19ClFN — CID 79008350

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN/c1-2-15(10-13-6-4-3-5-7-13)20-12-14-8-9-17(19)16(18)11-14/h3-9,11,15,20H,2,10,12H2,1H3
InChIKeyNZNAYVNHGURKPZ-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.59
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine

N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine (PubChem CID 79008350) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
PubChem CID79008350
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
SMILESCCC(Cc1ccccc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN/c1-2-15(10-13-6-4-3-5-7-13)20-12-14-8-9-17(19)16(18)11-14/h3-9,11,15,20H,2,10,12H2,1H3
InChIKeyNZNAYVNHGURKPZ-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
(2R)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922916
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
1-phenyl-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 79008837
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
N-[(2-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 78924574
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
N-[(4-chloro-3-fluorophenyl)methyl]hexan-3-amine
CID 62118933
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylphenyl)propan-2-amine
CID 103039913

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine (CID 79008350) is N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine is CCC(Cc1ccccc1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine?
The InChIKey is NZNAYVNHGURKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-2-15(10-13-6-4-3-5-7-13)20-12-14-8-9-17(19)16(18)11-14/h3-9,11,15,20H,2,10,12H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine has a molecular weight of 291.80 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine is sourced from PubChem (CID 79008350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).