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

C15H12BrF4N — CID 104776143

IUPAC3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12BrF4N/c1-9(21-10-6-7-14(17)13(16)8-10)11-4-2-3-5-12(11)15(18,19)20/h2-9,21H,1H3
InChIKeyKOZBSKZAYVTOKS-UHFFFAOYSA-N
MW362.16 g/mol
LogP5.78
Rot. Bonds3

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

3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 104776143) has the molecular formula C15H12BrF4N and a molecular weight of 362.16 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID104776143
Molecular FormulaC15H12BrF4N
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)c(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12BrF4N/c1-9(21-10-6-7-14(17)13(16)8-10)11-4-2-3-5-12(11)15(18,19)20/h2-9,21H,1H3
InChIKeyKOZBSKZAYVTOKS-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

4-bromo-3-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 65437825
N-[1-(2-bromophenyl)ethyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63455430
3-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43099199
5-bromo-2-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43555398
2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
CID 43680440
3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113354964
4-fluoro-N-(1-phenylethyl)-3-(trifluoromethyl)aniline
CID 63455608
3-bromo-2-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 107630374
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43683371
6-methoxy-N-[1-[2-(trifluoromethyl)phenyl]ethyl]pyridin-3-amine
CID 43093893
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-bromo-4-fluoroaniline
CID 104775729

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline (CID 104776143) is 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline is CC(Nc1ccc(F)c(Br)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is KOZBSKZAYVTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4N/c1-9(21-10-6-7-14(17)13(16)8-10)11-4-2-3-5-12(11)15(18,19)20/h2-9,21H,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
3-bromo-4-fluoro-N-[1-[2-(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 3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 104776143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).