1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine

C18H21ClFN — CID 81351612

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
SMILESCCCC(N[C@@H](C)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-3-4-18(15-5-9-16(19)10-6-15)21-13(2)14-7-11-17(20)12-8-14/h5-13,18,21H,3-4H2,1-2H3/t13-,18?/m0/s1
InChIKeyDLDLAEMCHDCAAH-FVRDMJKUSA-N
MW305.82 g/mol
LogP5.67
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine

1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine (PubChem CID 81351612) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
PubChem CID81351612
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
SMILESCCCC(N[C@@H](C)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-3-4-18(15-5-9-16(19)10-6-15)21-13(2)14-7-11-17(20)12-8-14/h5-13,18,21H,3-4H2,1-2H3/t13-,18?/m0/s1
InChIKeyDLDLAEMCHDCAAH-FVRDMJKUSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81348104
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 43096584
(1S)-N-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 8000472
1-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398782
1-chloro-4-[1-(4-fluorophenyl)butyl]benzene
CID 143326829
1-(4-fluorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405940
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405768
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 60946165
N-[1-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 43685470

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine (CID 81351612) is 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine is CCCC(N[C@@H](C)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine?
The InChIKey is DLDLAEMCHDCAAH-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-3-4-18(15-5-9-16(19)10-6-15)21-13(2)14-7-11-17(20)12-8-14/h5-13,18,21H,3-4H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine?
1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine is sourced from PubChem (CID 81351612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).