2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine

C17H18BrClFN — CID 79433071

IUPAC2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-2-21-11-14(12-3-6-15(18)7-4-12)9-13-5-8-16(20)10-17(13)19/h3-8,10,14,21H,2,9,11H2,1H3
InChIKeyIHTRBZLQVIHXAN-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.18
Rot. Bonds6

About 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine

2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine (PubChem CID 79433071) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
PubChem CID79433071
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC Name2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrClFN/c1-2-21-11-14(12-3-6-15(18)7-4-12)9-13-5-8-16(20)10-17(13)19/h3-8,10,14,21H,2,9,11H2,1H3
InChIKeyIHTRBZLQVIHXAN-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]-4-(4-fluorophenyl)piperidine
CID 44447596
(3R,4R)-3-[2-(5-bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine;hydrochloride
CID 9950618
(3S,4S)-3-[3-(5-bromo-2-chlorophenyl)propyl]-4-fluoropiperidine;hydrochloride
CID 45260339
N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine
CID 155119476
3-(2-chlorophenyl)-4-(4-fluorophenyl)-N-methylbutan-1-amine
CID 20067862
3-(3-Bromo-5-fluorophenyl)-4-(4-chlorophenyl)butan-2-amine
CID 22270718
2-[(4-Bromo-2-chloro-6-fluorophenyl)methyl]pyrrolidine
CID 57146204
4-(4-Bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium
CID 58302949
4-(4-Bromo-phenyl)-4-(4-chloro-3-fluoro-phenyl)-piperidine
CID 58302950
3-[2-(5-Bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine
CID 69592736
3-(4-bromophenyl)-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 71182610
(3S,4S)-3-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrolidine
CID 90406060

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine (CID 79433071) is 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine is CCNCC(Cc1ccc(F)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The InChIKey is IHTRBZLQVIHXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-2-21-11-14(12-3-6-15(18)7-4-12)9-13-5-8-16(20)10-17(13)19/h3-8,10,14,21H,2,9,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine has a molecular weight of 370.69 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine is sourced from PubChem (CID 79433071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).