2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline

C12H14BrClF3N — CID 115512308

IUPAC2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrClF3N/c1-7(2)11(6-14)18-10-4-3-8(5-9(10)13)12(15,16)17/h3-5,7,11,18H,6H2,1-2H3
InChIKeyBCQDSDRUAZTMHC-UHFFFAOYSA-N
MW344.60 g/mol
LogP5.14
Rot. Bonds4

About 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline

2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline (PubChem CID 115512308) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
PubChem CID115512308
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrClF3N/c1-7(2)11(6-14)18-10-4-3-8(5-9(10)13)12(15,16)17/h3-5,7,11,18H,6H2,1-2H3
InChIKeyBCQDSDRUAZTMHC-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
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-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 114155567
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511628
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline (CID 115512308) is 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline is CC(C)C(CCl)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
The InChIKey is BCQDSDRUAZTMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-7(2)11(6-14)18-10-4-3-8(5-9(10)13)12(15,16)17/h3-5,7,11,18H,6H2,1-2H3.
What are the key properties of 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline?
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline has a molecular weight of 344.60 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115512308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).