3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol

C11H14BrF2NO — CID 104857841

IUPAC3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(CNCC(F)(F)CO)cc1Br
InChIInChI=1S/C11H14BrF2NO/c1-8-2-3-9(4-10(8)12)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3
InChIKeyAMPBVDTWCSLBRT-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.47
Rot. Bonds5

About 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol

3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 104857841) has the molecular formula C11H14BrF2NO and a molecular weight of 294.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID104857841
Molecular FormulaC11H14BrF2NO
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(CNCC(F)(F)CO)cc1Br
InChIInChI=1S/C11H14BrF2NO/c1-8-2-3-9(4-10(8)12)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3
InChIKeyAMPBVDTWCSLBRT-UHFFFAOYSA-N
XLogP2.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
3-[(4-bromophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857699
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
CID 113344535
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
2,2-difluoro-3-[(5-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 104857334
2,2-difluoro-3-[(3-fluoro-4-methoxyphenyl)methylamino]propan-1-ol
CID 113462742
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol (CID 104857841) is 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol is Cc1ccc(CNCC(F)(F)CO)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is AMPBVDTWCSLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO/c1-8-2-3-9(4-10(8)12)5-15-6-11(13,14)7-16/h2-4,15-16H,5-7H2,1H3.
What are the key properties of 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol?
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 294.14 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104857841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).