3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one

C8H12FNO3 — CID 170721269

IUPAC3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
SMILESO=C1CCCC(CF)(C[N+](=O)[O-])C1
InChIInChI=1S/C8H12FNO3/c9-5-8(6-10(12)13)3-1-2-7(11)4-8/h1-6H2
InChIKeyAQBYSFSVDAYVCU-UHFFFAOYSA-N
MW189.19 g/mol
LogP1.36
Rot. Bonds3

About 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one

3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one (PubChem CID 170721269) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
PubChem CID170721269
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one
SMILESO=C1CCCC(CF)(C[N+](=O)[O-])C1
InChIInChI=1S/C8H12FNO3/c9-5-8(6-10(12)13)3-1-2-7(11)4-8/h1-6H2
InChIKeyAQBYSFSVDAYVCU-UHFFFAOYSA-N
XLogP1.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one?
The IUPAC name of 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one (CID 170721269) is 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one.
What is the SMILES notation for 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one?
The canonical SMILES for 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one is O=C1CCCC(CF)(C[N+](=O)[O-])C1.
What is the InChIKey of 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one?
The InChIKey is AQBYSFSVDAYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c9-5-8(6-10(12)13)3-1-2-7(11)4-8/h1-6H2.
What are the key properties of 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one?
3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one has a molecular weight of 189.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-3-(nitromethyl)cyclohexan-1-one is sourced from PubChem (CID 170721269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).