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

C17H19ClFN — CID 63476474

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-17(19)16(18)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyKRSBVYMESSEUMC-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.59
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 63476474) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
PubChem CID63476474
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-17(19)16(18)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3
InChIKeyKRSBVYMESSEUMC-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

N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
N-[(3,5-difluorophenyl)methyl]-4-phenylbutan-2-amine
CID 115623663
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[(3-chloro-4-fluorophenyl)methyl]-1-phenylbutan-2-amine
CID 79008350
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211092

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine (CID 63476474) is N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is KRSBVYMESSEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-17(19)16(18)11-15/h2-6,9-11,13,20H,7-8,12H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-4-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]-4-phenylbutan-2-amine is sourced from PubChem (CID 63476474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).