4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline

C14H9BrF5N — CID 105403156

IUPAC4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESFc1cc(F)cc(CNc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9BrF5N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2
InChIKeyITWJGVQQELZVNX-UHFFFAOYSA-N
MW366.13 g/mol
LogP5.36
Rot. Bonds3

About 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline

4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 105403156) has the molecular formula C14H9BrF5N and a molecular weight of 366.13 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID105403156
Molecular FormulaC14H9BrF5N
Molecular Weight366.13 g/mol
Exact Mass364.98
IUPAC Name4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESFc1cc(F)cc(CNc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9BrF5N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2
InChIKeyITWJGVQQELZVNX-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.13
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
4-bromo-N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43680371
4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 43680396
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
4-N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115470

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline (CID 105403156) is 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline is Fc1cc(F)cc(CNc2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ITWJGVQQELZVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF5N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2.
What are the key properties of 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 366.13 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 105403156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).