2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

C15H12BrF4N — CID 43119400

IUPAC2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF4N/c1-9(21-14-6-5-12(17)8-13(14)16)10-3-2-4-11(7-10)15(18,19)20/h2-9,21H,1H3
InChIKeyYLXAITXYLMPTQS-UHFFFAOYSA-N
MW362.16 g/mol
LogP5.78
Rot. Bonds3

About 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 43119400) has the molecular formula C15H12BrF4N and a molecular weight of 362.16 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID43119400
Molecular FormulaC15H12BrF4N
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF4N/c1-9(21-14-6-5-12(17)8-13(14)16)10-3-2-4-11(7-10)15(18,19)20/h2-9,21H,1H3
InChIKeyYLXAITXYLMPTQS-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.16
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-5-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 107633051
2,4-difluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107244
4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 79758863
4-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43110480
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
5-chloro-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43094249
3-bromo-N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)aniline
CID 65491388
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
N-[1-(3-bromophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43093379
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (CID 43119400) is 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is CC(Nc1ccc(F)cc1Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is YLXAITXYLMPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4N/c1-9(21-14-6-5-12(17)8-13(14)16)10-3-2-4-11(7-10)15(18,19)20/h2-9,21H,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 362.16 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 43119400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).