trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one

C8H12FNO3 — CID 170942521

IUPACtrans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
SMILESC[C@@]1(C[N+](=O)[O-])CC(=O)CC[C@H]1F
InChIInChI=1S/C8H12FNO3/c1-8(5-10(12)13)4-6(11)2-3-7(8)9/h7H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyFIJAXJSANQHYBL-SFYZADRCSA-N
MW189.19 g/mol
LogP1.36
Rot. Bonds2

About trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one

trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one (PubChem CID 170942521) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
PubChem CID170942521
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Nametrans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one
SMILESC[C@@]1(C[N+](=O)[O-])CC(=O)CC[C@H]1F
InChIInChI=1S/C8H12FNO3/c1-8(5-10(12)13)4-6(11)2-3-7(8)9/h7H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyFIJAXJSANQHYBL-SFYZADRCSA-N
XLogP1.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The IUPAC name of trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one (CID 170942521) is trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The canonical SMILES for trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one is C[C@@]1(C[N+](=O)[O-])CC(=O)CC[C@H]1F.
What is the InChIKey of trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
The InChIKey is FIJAXJSANQHYBL-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-8(5-10(12)13)4-6(11)2-3-7(8)9/h7H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one?
trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one has a molecular weight of 189.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-4-fluoro-3-methyl-3-(nitromethyl)cyclohexan-1-one is sourced from PubChem (CID 170942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).