4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one

C8H11F2NO3 — CID 174200597

IUPAC4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
SMILESCC1(C[N+](=O)[O-])CC(=O)CCC1(F)F
InChIInChI=1S/C8H11F2NO3/c1-7(5-11(13)14)4-6(12)2-3-8(7,9)10/h2-5H2,1H3
InChIKeyPAGMOVBKTHGZSY-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.66
Rot. Bonds2

About 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one

4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one (PubChem CID 174200597) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
PubChem CID174200597
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
SMILESCC1(C[N+](=O)[O-])CC(=O)CCC1(F)F
InChIInChI=1S/C8H11F2NO3/c1-7(5-11(13)14)4-6(12)2-3-8(7,9)10/h2-5H2,1H3
InChIKeyPAGMOVBKTHGZSY-UHFFFAOYSA-N
XLogP1.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The IUPAC name of 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one (CID 174200597) is 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one.
What is the SMILES notation for 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The canonical SMILES for 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one is CC1(C[N+](=O)[O-])CC(=O)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The InChIKey is PAGMOVBKTHGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-7(5-11(13)14)4-6(12)2-3-8(7,9)10/h2-5H2,1H3.
What are the key properties of 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one has a molecular weight of 207.18 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one is sourced from PubChem (CID 174200597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).