4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline

C16H15BrF3N — CID 60791438

IUPAC4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3N/c1-2-11-3-5-12(6-4-11)10-21-15-8-7-13(17)9-14(15)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeyLJKVVHFSKWHNDS-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.64
Rot. Bonds4

About 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 60791438) has the molecular formula C16H15BrF3N and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
PubChem CID60791438
Molecular FormulaC16H15BrF3N
Molecular Weight358.20 g/mol
Exact Mass357.03
IUPAC Name4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
SMILESCCc1ccc(CNc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3N/c1-2-11-3-5-12(6-4-11)10-21-15-8-7-13(17)9-14(15)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeyLJKVVHFSKWHNDS-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.20
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628
4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
CID 65477978
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
4-(aminomethyl)-N-benzyl-2-(trifluoromethyl)aniline
CID 152566871

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline (CID 60791438) is 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline is CCc1ccc(CNc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is LJKVVHFSKWHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N/c1-2-11-3-5-12(6-4-11)10-21-15-8-7-13(17)9-14(15)16(18,19)20/h3-9,21H,2,10H2,1H3.
What are the key properties of 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 358.20 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).