3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol

C10H11BrF2N2O3 — CID 106176640

IUPAC3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC(F)(F)CO)c1
InChIInChI=1S/C10H11BrF2N2O3/c11-8-1-7(2-9(3-8)15(17)18)4-14-5-10(12,13)6-16/h1-3,14,16H,4-6H2
InChIKeyIZQCWPBOSVSGEA-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.07
Rot. Bonds6

About 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol

3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 106176640) has the molecular formula C10H11BrF2N2O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID106176640
Molecular FormulaC10H11BrF2N2O3
Molecular Weight325.11 g/mol
Exact Mass323.99
IUPAC Name3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC(F)(F)CO)c1
InChIInChI=1S/C10H11BrF2N2O3/c11-8-1-7(2-9(3-8)15(17)18)4-14-5-10(12,13)6-16/h1-3,14,16H,4-6H2
InChIKeyIZQCWPBOSVSGEA-UHFFFAOYSA-N
XLogP2.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103350810
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
3-[(4-bromophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857699
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol (CID 106176640) is 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol is O=[N+]([O-])c1cc(Br)cc(CNCC(F)(F)CO)c1.
What is the InChIKey of 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is IZQCWPBOSVSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O3/c11-8-1-7(2-9(3-8)15(17)18)4-14-5-10(12,13)6-16/h1-3,14,16H,4-6H2.
What are the key properties of 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol?
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 325.11 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106176640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).