3-bromo-N-(2,2-difluoroethyl)-5-methylaniline

C9H10BrF2N — CID 107583058

IUPAC3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
SMILESCc1cc(Br)cc(NCC(F)F)c1
InChIInChI=1S/C9H10BrF2N/c1-6-2-7(10)4-8(3-6)13-5-9(11)12/h2-4,9,13H,5H2,1H3
InChIKeyCPJRVLZIIUMWKL-UHFFFAOYSA-N
MW250.09 g/mol
LogP3.43
Rot. Bonds3

About 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline

3-bromo-N-(2,2-difluoroethyl)-5-methylaniline (PubChem CID 107583058) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
PubChem CID107583058
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
SMILESCc1cc(Br)cc(NCC(F)F)c1
InChIInChI=1S/C9H10BrF2N/c1-6-2-7(10)4-8(3-6)13-5-9(11)12/h2-4,9,13H,5H2,1H3
InChIKeyCPJRVLZIIUMWKL-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
2,6-dibromo-N-(2,2-difluoroethyl)-4-methylaniline
CID 60922012
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
3,5-dibromo-N-(2-methylpropyl)aniline
CID 154120132
3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876485
3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
CID 107582170
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
CID 107582286
2,4,6-tribromo-N-(2,2-difluoroethyl)aniline
CID 63489032
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 107583136
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline?
The IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline (CID 107583058) is 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline.
What is the SMILES notation for 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline?
The canonical SMILES for 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline is Cc1cc(Br)cc(NCC(F)F)c1.
What is the InChIKey of 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline?
The InChIKey is CPJRVLZIIUMWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-6-2-7(10)4-8(3-6)13-5-9(11)12/h2-4,9,13H,5H2,1H3.
What are the key properties of 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline?
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline has a molecular weight of 250.09 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoroethyl)-5-methylaniline is sourced from PubChem (CID 107583058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).