1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane

C10H16FNO — CID 84769755

IUPAC1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane
SMILESCC1(F)CCC(CCN=C=O)CC1
InChIInChI=1S/C10H16FNO/c1-10(11)5-2-9(3-6-10)4-7-12-8-13/h9H,2-7H2,1H3
InChIKeyUKWIUNGLIHEEIF-UHFFFAOYSA-N
MW185.24 g/mol
LogP2.63
Rot. Bonds3

About 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane

1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane (PubChem CID 84769755) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane.

Molecular Properties

Compound Name1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane
PubChem CID84769755
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane
SMILESCC1(F)CCC(CCN=C=O)CC1
InChIInChI=1S/C10H16FNO/c1-10(11)5-2-9(3-6-10)4-7-12-8-13/h9H,2-7H2,1H3
InChIKeyUKWIUNGLIHEEIF-UHFFFAOYSA-N
XLogP2.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane?
The IUPAC name of 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane (CID 84769755) is 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane.
What is the SMILES notation for 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane?
The canonical SMILES for 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane is CC1(F)CCC(CCN=C=O)CC1.
What is the InChIKey of 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane?
The InChIKey is UKWIUNGLIHEEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c1-10(11)5-2-9(3-6-10)4-7-12-8-13/h9H,2-7H2,1H3.
What are the key properties of 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane?
1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane has a molecular weight of 185.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane is sourced from PubChem (CID 84769755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).