N-(2-bromo-2,2-difluoroethyl)aniline

C8H8BrF2N — CID 130551729

IUPACN-(2-bromo-2,2-difluoroethyl)aniline
SMILESFC(F)(Br)CNc1ccccc1
InChIInChI=1S/C8H8BrF2N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyBRUXCLPGRRJSQS-UHFFFAOYSA-N
MW236.06 g/mol
LogP3.09
Rot. Bonds3

About N-(2-bromo-2,2-difluoroethyl)aniline

N-(2-bromo-2,2-difluoroethyl)aniline (PubChem CID 130551729) has the molecular formula C8H8BrF2N and a molecular weight of 236.06 g/mol. Its IUPAC name is N-(2-bromo-2,2-difluoroethyl)aniline.

Molecular Properties

Compound NameN-(2-bromo-2,2-difluoroethyl)aniline
PubChem CID130551729
Molecular FormulaC8H8BrF2N
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC NameN-(2-bromo-2,2-difluoroethyl)aniline
SMILESFC(F)(Br)CNc1ccccc1
InChIInChI=1S/C8H8BrF2N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKeyBRUXCLPGRRJSQS-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 53.09
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

N-(2,2,2-trifluoroethyl)aniline
CID 9596
N-(bromomethyl)aniline
CID 66636223
disodium;N,N'-diphenylethane-1,2-diamine;hydride
CID 173210842
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
O-(1-anilino-2-methylpropan-2-yl)hydroxylamine
CID 57321473
3-anilino-2,2-dimethylpropanoic acid
CID 13028386
N-(2-iodoethyl)aniline
CID 11184197
N-propylaniline
CID 12153
2-anilino-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 119726408
N-(5-bromopentyl)aniline
CID 20759134
N'-iodo-N-phenylethane-1,2-diamine
CID 134342135
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,2-difluoroethyl)aniline?
The IUPAC name of N-(2-bromo-2,2-difluoroethyl)aniline (CID 130551729) is N-(2-bromo-2,2-difluoroethyl)aniline.
What is the SMILES notation for N-(2-bromo-2,2-difluoroethyl)aniline?
The canonical SMILES for N-(2-bromo-2,2-difluoroethyl)aniline is FC(F)(Br)CNc1ccccc1.
What is the InChIKey of N-(2-bromo-2,2-difluoroethyl)aniline?
The InChIKey is BRUXCLPGRRJSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2.
What are the key properties of N-(2-bromo-2,2-difluoroethyl)aniline?
N-(2-bromo-2,2-difluoroethyl)aniline has a molecular weight of 236.06 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,2-difluoroethyl)aniline is sourced from PubChem (CID 130551729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).