1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine

C15H14BrClFN — CID 106763293

IUPAC1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine
SMILESCCC(N)c1cccc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C15H14BrClFN/c1-2-13(19)10-5-3-4-9(8-10)11-6-7-12(16)14(17)15(11)18/h3-8,13H,2,19H2,1H3
InChIKeyNDOHIYCHKZUVLG-UHFFFAOYSA-N
MW342.64 g/mol
LogP5.32
Rot. Bonds3

About 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine

1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine (PubChem CID 106763293) has the molecular formula C15H14BrClFN and a molecular weight of 342.64 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine
PubChem CID106763293
Molecular FormulaC15H14BrClFN
Molecular Weight342.64 g/mol
Exact Mass341.00
IUPAC Name1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine
SMILESCCC(N)c1cccc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C15H14BrClFN/c1-2-13(19)10-5-3-4-9(8-10)11-6-7-12(16)14(17)15(11)18/h3-8,13H,2,19H2,1H3
InChIKeyNDOHIYCHKZUVLG-UHFFFAOYSA-N
XLogP5.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-[3-(2,4-difluoro-5-methylphenyl)phenyl]propan-1-amine
CID 79731856
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
(1R)-1-(4-bromo-3-chlorophenyl)propan-1-amine
CID 130699468
1-[3-(3-bromofuran-2-yl)phenyl]propan-1-amine
CID 63949010
1-[4-(4-bromo-3-chloro-2-fluorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 106763208
1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 107289774
1-[3-(2-fluoro-4,6-dimethylphenyl)phenyl]propan-1-amine
CID 106882319
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine?
The IUPAC name of 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine (CID 106763293) is 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine.
What is the SMILES notation for 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine?
The canonical SMILES for 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine is CCC(N)c1cccc(-c2ccc(Br)c(Cl)c2F)c1.
What is the InChIKey of 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine?
The InChIKey is NDOHIYCHKZUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN/c1-2-13(19)10-5-3-4-9(8-10)11-6-7-12(16)14(17)15(11)18/h3-8,13H,2,19H2,1H3.
What are the key properties of 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine?
1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine has a molecular weight of 342.64 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-chloro-2-fluorophenyl)phenyl]propan-1-amine is sourced from PubChem (CID 106763293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).