(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine

C16H16BrClFN — CID 81354920

IUPAC(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16BrClFN/c1-10(12-3-6-14(17)7-4-12)20-11(2)13-5-8-16(19)15(18)9-13/h3-11,20H,1-2H3/t10-,11?/m0/s1
InChIKeyOJQYYHICFYPBPQ-VUWPPUDQSA-N
MW356.67 g/mol
LogP5.65
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine (PubChem CID 81354920) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
PubChem CID81354920
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16BrClFN/c1-10(12-3-6-14(17)7-4-12)20-11(2)13-5-8-16(19)15(18)9-13/h3-11,20H,1-2H3/t10-,11?/m0/s1
InChIKeyOJQYYHICFYPBPQ-VUWPPUDQSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
4-bromo-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 65469865
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81354443
N-[1-(4-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43712840
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
CID 43093581
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
(1S)-1-(4-chlorophenyl)-N-[1-(3,5-difluorophenyl)ethyl]ethanamine
CID 81352116

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine (CID 81354920) is (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine is CC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine?
The InChIKey is OJQYYHICFYPBPQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-10(12-3-6-14(17)7-4-12)20-11(2)13-5-8-16(19)15(18)9-13/h3-11,20H,1-2H3/t10-,11?/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine is sourced from PubChem (CID 81354920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).