2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline

C15H21BrF3N — CID 107816448

IUPAC2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
SMILESCCCCC(CC)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H21BrF3N/c1-3-5-6-11(4-2)10-20-14-8-7-12(9-13(14)16)15(17,18)19/h7-9,11,20H,3-6,10H2,1-2H3
InChIKeyQJBUUPIFMBJKMR-UHFFFAOYSA-N
MW352.24 g/mol
LogP6.10
Rot. Bonds7

About 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline

2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline (PubChem CID 107816448) has the molecular formula C15H21BrF3N and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
PubChem CID107816448
Molecular FormulaC15H21BrF3N
Molecular Weight352.24 g/mol
Exact Mass351.08
IUPAC Name2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
SMILESCCCCC(CC)CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H21BrF3N/c1-3-5-6-11(4-2)10-20-14-8-7-12(9-13(14)16)15(17,18)19/h7-9,11,20H,3-6,10H2,1-2H3
InChIKeyQJBUUPIFMBJKMR-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.24
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-Aminopropyl)-2-bromo-N,N-dimethylaniline--hydrogen chloride (1/2)
CID 3043613
N-ethyl-4-(trifluoromethyl)aniline
CID 11252470
4-Bromo-N,2-diethylaniline
CID 23053415
4-bromo-N,2-dimethylaniline
CID 22042599
3-Bromo-4-(methylamino)benzonitrile
CID 59007281
4-Acetamido-3-bromobenzotrifluoride
CID 706569
N-(2-Bromo-4-methylphenyl)trifluoroacetamide
CID 798849
2-bromo-N-ethyl-4-(trifluoromethyl)aniline
CID 115511426
2-bromo-N,4-dimethylaniline
CID 13156648
N-(propan-2-yl)-4-(trifluoromethyl)aniline
CID 15515079
2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 20607390
3-bromo-4-methyl-N-(propan-2-yl)aniline
CID 23291925

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline (CID 107816448) is 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline is CCCCC(CC)CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline?
The InChIKey is QJBUUPIFMBJKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3N/c1-3-5-6-11(4-2)10-20-14-8-7-12(9-13(14)16)15(17,18)19/h7-9,11,20H,3-6,10H2,1-2H3.
What are the key properties of 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline has a molecular weight of 352.24 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 107816448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).