4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline

C9H11BrF2N2 — CID 115407534

IUPAC4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
SMILESNc1ccc(Br)c(CNCC(F)F)c1
InChIInChI=1S/C9H11BrF2N2/c10-8-2-1-7(13)3-6(8)4-14-5-9(11)12/h1-3,9,14H,4-5,13H2
InChIKeyPLIWDSCIJPJDRX-UHFFFAOYSA-N
MW265.10 g/mol
LogP2.39
Rot. Bonds4

About 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline

4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline (PubChem CID 115407534) has the molecular formula C9H11BrF2N2 and a molecular weight of 265.10 g/mol. Its IUPAC name is 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
PubChem CID115407534
Molecular FormulaC9H11BrF2N2
Molecular Weight265.10 g/mol
Exact Mass264.01
IUPAC Name4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
SMILESNc1ccc(Br)c(CNCC(F)F)c1
InChIInChI=1S/C9H11BrF2N2/c10-8-2-1-7(13)3-6(8)4-14-5-9(11)12/h1-3,9,14H,4-5,13H2
InChIKeyPLIWDSCIJPJDRX-UHFFFAOYSA-N
XLogP2.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-difluoroethanamine
CID 115406997
N-[(4,5-dibromofuran-2-yl)methyl]-2,2-difluoroethanamine
CID 115406141
4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
CID 115297731
N-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]-2,2-difluoroethanamine
CID 115407132
4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline
CID 115297673
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447
4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
CID 115297761

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline?
The IUPAC name of 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline (CID 115407534) is 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline is Nc1ccc(Br)c(CNCC(F)F)c1.
What is the InChIKey of 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline?
The InChIKey is PLIWDSCIJPJDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2/c10-8-2-1-7(13)3-6(8)4-14-5-9(11)12/h1-3,9,14H,4-5,13H2.
What are the key properties of 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline?
4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline has a molecular weight of 265.10 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline is sourced from PubChem (CID 115407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).