1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol

C10H12F2N2O3 — CID 114093804

IUPAC1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
SMILESCc1cccc(NCC(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N2O3/c1-6-3-2-4-7(9(6)14(16)17)13-5-8(15)10(11)12/h2-4,8,10,13,15H,5H2,1H3
InChIKeySOFFYFAERHEVMW-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.94
Rot. Bonds5

About 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol

1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol (PubChem CID 114093804) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
PubChem CID114093804
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
SMILESCc1cccc(NCC(O)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N2O3/c1-6-3-2-4-7(9(6)14(16)17)13-5-8(15)10(11)12/h2-4,8,10,13,15H,5H2,1H3
InChIKeySOFFYFAERHEVMW-UHFFFAOYSA-N
XLogP1.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.94
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 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-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-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
2-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol?
The IUPAC name of 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol (CID 114093804) is 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol is Cc1cccc(NCC(O)C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol?
The InChIKey is SOFFYFAERHEVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-6-3-2-4-7(9(6)14(16)17)13-5-8(15)10(11)12/h2-4,8,10,13,15H,5H2,1H3.
What are the key properties of 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol?
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol has a molecular weight of 246.21 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol is sourced from PubChem (CID 114093804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).