1-fluoro-4-(isocyanatomethyl)cyclohexane

C8H12FNO — CID 84763854

IUPAC1-fluoro-4-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCC(F)CC1
InChIInChI=1S/C8H12FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h7-8H,1-5H2
InChIKeyICMFKACSJRMBPI-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.85
Rot. Bonds2

About 1-fluoro-4-(isocyanatomethyl)cyclohexane

1-fluoro-4-(isocyanatomethyl)cyclohexane (PubChem CID 84763854) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-fluoro-4-(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-4-(isocyanatomethyl)cyclohexane
PubChem CID84763854
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name1-fluoro-4-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCC(F)CC1
InChIInChI=1S/C8H12FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h7-8H,1-5H2
InChIKeyICMFKACSJRMBPI-UHFFFAOYSA-N
XLogP1.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.85
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-(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-fluoro-4-(isocyanatomethyl)cyclohexane (CID 84763854) is 1-fluoro-4-(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-fluoro-4-(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-fluoro-4-(isocyanatomethyl)cyclohexane is O=C=NCC1CCC(F)CC1.
What is the InChIKey of 1-fluoro-4-(isocyanatomethyl)cyclohexane?
The InChIKey is ICMFKACSJRMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h7-8H,1-5H2.
What are the key properties of 1-fluoro-4-(isocyanatomethyl)cyclohexane?
1-fluoro-4-(isocyanatomethyl)cyclohexane has a molecular weight of 157.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 84763854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).