3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene

C14H23FO — CID 144809374

IUPAC3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene
SMILESCOC1CCC(C2=CC(F)C(C)CC2)CC1
InChIInChI=1S/C14H23FO/c1-10-3-4-12(9-14(10)15)11-5-7-13(16-2)8-6-11/h9-11,13-14H,3-8H2,1-2H3
InChIKeyQDNUSOQNNGZFOO-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.89
Rot. Bonds2

About 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene

3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene (PubChem CID 144809374) has the molecular formula C14H23FO and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene.

Molecular Properties

Compound Name3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene
PubChem CID144809374
Molecular FormulaC14H23FO
Molecular Weight226.34 g/mol
Exact Mass226.17
IUPAC Name3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene
SMILESCOC1CCC(C2=CC(F)C(C)CC2)CC1
InChIInChI=1S/C14H23FO/c1-10-3-4-12(9-14(10)15)11-5-7-13(16-2)8-6-11/h9-11,13-14H,3-8H2,1-2H3
InChIKeyQDNUSOQNNGZFOO-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene?
The IUPAC name of 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene (CID 144809374) is 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene.
What is the SMILES notation for 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene?
The canonical SMILES for 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene is COC1CCC(C2=CC(F)C(C)CC2)CC1.
What is the InChIKey of 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene?
The InChIKey is QDNUSOQNNGZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO/c1-10-3-4-12(9-14(10)15)11-5-7-13(16-2)8-6-11/h9-11,13-14H,3-8H2,1-2H3.
What are the key properties of 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene?
3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene has a molecular weight of 226.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-methoxycyclohexyl)-4-methylcyclohexene is sourced from PubChem (CID 144809374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).