2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol

C10H11F3N2O3 — CID 106177984

IUPAC2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
SMILESCc1cc(NCC(F)(F)CO)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11F3N2O3/c1-6-2-8(14-4-10(12,13)5-16)9(15(17)18)3-7(6)11/h2-3,14,16H,4-5H2,1H3
InChIKeyLFBFDIVQDRUEQF-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.08
Rot. Bonds5

About 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol

2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol (PubChem CID 106177984) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
PubChem CID106177984
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
SMILESCc1cc(NCC(F)(F)CO)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11F3N2O3/c1-6-2-8(14-4-10(12,13)5-16)9(15(17)18)3-7(6)11/h2-3,14,16H,4-5H2,1H3
InChIKeyLFBFDIVQDRUEQF-UHFFFAOYSA-N
XLogP2.08
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.08
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'}

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Related Compounds

1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol (CID 106177984) is 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol is Cc1cc(NCC(F)(F)CO)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is LFBFDIVQDRUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-6-2-8(14-4-10(12,13)5-16)9(15(17)18)3-7(6)11/h2-3,14,16H,4-5H2,1H3.
What are the key properties of 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol?
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 264.20 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 106177984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).