3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine

C11H18FN — CID 163802745

IUPAC3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine
SMILESCC1CC=C(CC2(F)CNC2)CC1
InChIInChI=1S/C11H18FN/c1-9-2-4-10(5-3-9)6-11(12)7-13-8-11/h4,9,13H,2-3,5-8H2,1H3
InChIKeyNGKKWMLNWBDJAP-UHFFFAOYSA-N
MW183.27 g/mol
LogP2.43
Rot. Bonds2

About 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine

3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine (PubChem CID 163802745) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine.

Molecular Properties

Compound Name3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine
PubChem CID163802745
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine
SMILESCC1CC=C(CC2(F)CNC2)CC1
InChIInChI=1S/C11H18FN/c1-9-2-4-10(5-3-9)6-11(12)7-13-8-11/h4,9,13H,2-3,5-8H2,1H3
InChIKeyNGKKWMLNWBDJAP-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-3-[(4-methylcyclohexen-1-yl)methyl]azetidine?
The IUPAC name of 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine (CID 163802745) is 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine.
What is the SMILES notation for 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine?
The canonical SMILES for 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine is CC1CC=C(CC2(F)CNC2)CC1.
What is the InChIKey of 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine?
The InChIKey is NGKKWMLNWBDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN/c1-9-2-4-10(5-3-9)6-11(12)7-13-8-11/h4,9,13H,2-3,5-8H2,1H3.
What are the key properties of 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine?
3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine has a molecular weight of 183.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(4-methylcyclohexen-1-yl)methyl]azetidine is sourced from PubChem (CID 163802745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).