4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline

C16H15BrF3N — CID 60792367

IUPAC4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCCc1ccccc1
InChIInChI=1S/C16H15BrF3N/c17-13-8-9-15(14(11-13)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,4,7,10H2
InChIKeyVQDBSRFDHGZRLF-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.51
Rot. Bonds5

About 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline

4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline (PubChem CID 60792367) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
PubChem CID60792367
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC Name4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCCCc1ccccc1
InChIInChI=1S/C16H15BrF3N/c17-13-8-9-15(14(11-13)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,4,7,10H2
InChIKeyVQDBSRFDHGZRLF-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-N-[2-(3-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 65483223
5-bromo-N-(3-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795999
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
4-bromo-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)aniline
CID 60864182
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline (CID 60792367) is 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCCCc1ccccc1.
What is the InChIKey of 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline?
The InChIKey is VQDBSRFDHGZRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c17-13-8-9-15(14(11-13)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,4,7,10H2.
What are the key properties of 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline has a molecular weight of 358.20 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60792367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).