3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

C14H10BrF4N — CID 115350222

IUPAC3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2cccc(Br)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4N/c15-11-2-1-3-13(7-11)20-8-9-4-10(14(17,18)19)6-12(16)5-9/h1-7,20H,8H2
InChIKeyDQVKLLLLNILOPZ-UHFFFAOYSA-N
MW348.14 g/mol
LogP5.22
Rot. Bonds3

About 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 115350222) has the molecular formula C14H10BrF4N and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID115350222
Molecular FormulaC14H10BrF4N
Molecular Weight348.14 g/mol
Exact Mass346.99
IUPAC Name3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2cccc(Br)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4N/c15-11-2-1-3-13(7-11)20-8-9-4-10(14(17,18)19)6-12(16)5-9/h1-7,20H,8H2
InChIKeyDQVKLLLLNILOPZ-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.14
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 86780500
3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350293
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
2-bromo-5-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 107633013
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
3-bromo-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491991
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
3-chloro-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363874
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylaniline
CID 115350196

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (CID 115350222) is 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is Fc1cc(CNc2cccc(Br)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is DQVKLLLLNILOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4N/c15-11-2-1-3-13(7-11)20-8-9-4-10(14(17,18)19)6-12(16)5-9/h1-7,20H,8H2.
What are the key properties of 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 348.14 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 115350222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).