2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline

C12H14BrClF3N — CID 113326048

IUPAC2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
SMILESCC(C)N(CCCl)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(6-5-14)11-4-3-9(7-10(11)13)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAKSFNUSWHYAFKQ-UHFFFAOYSA-N
MW344.60 g/mol
LogP4.92
Rot. Bonds4

About 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline

2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline (PubChem CID 113326048) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
PubChem CID113326048
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
SMILESCC(C)N(CCCl)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(6-5-14)11-4-3-9(7-10(11)13)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyAKSFNUSWHYAFKQ-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
CID 113326013
2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
CID 113325995
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
CID 107489656
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
CID 102874661
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512311
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 115511992
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
CID 102405498
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
CID 107174118

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline (CID 113326048) is 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline is CC(C)N(CCCl)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline?
The InChIKey is AKSFNUSWHYAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-8(2)18(6-5-14)11-4-3-9(7-10(11)13)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline?
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline has a molecular weight of 344.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 113326048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).