2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline

C11H10Br2F5N — CID 107489656

IUPAC2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)CN(CCBr)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H10Br2F5N/c12-3-4-19(6-10(14)15)9-2-1-7(5-8(9)13)11(16,17)18/h1-2,5,10H,3-4,6H2
InChIKeyLFNBJBLYHLHIHC-UHFFFAOYSA-N
MW411.01 g/mol
LogP4.93
Rot. Bonds5

About 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline

2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline (PubChem CID 107489656) has the molecular formula C11H10Br2F5N and a molecular weight of 411.01 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
PubChem CID107489656
Molecular FormulaC11H10Br2F5N
Molecular Weight411.01 g/mol
Exact Mass408.91
IUPAC Name2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)CN(CCBr)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H10Br2F5N/c12-3-4-19(6-10(14)15)9-2-1-7(5-8(9)13)11(16,17)18/h1-2,5,10H,3-4,6H2
InChIKeyLFNBJBLYHLHIHC-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.01
LogP ≤ 54.93
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

3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
CID 115511350
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 107479827
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
CID 113326013
N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
CID 102874661
2-[(3-bromo-4-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484125
1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
CID 102405498
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 115511896
N-[2-bromo-4-(trifluoromethyl)phenyl]-N,4,6-trimethylpyrimidin-2-amine
CID 18323826
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline (CID 107489656) is 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline is FC(F)CN(CCBr)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline?
The InChIKey is LFNBJBLYHLHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F5N/c12-3-4-19(6-10(14)15)9-2-1-7(5-8(9)13)11(16,17)18/h1-2,5,10H,3-4,6H2.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline has a molecular weight of 411.01 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 107489656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).