1-fluoro-3-isocyanatocyclohexane

C7H10FNO — CID 44558744

IUPAC1-fluoro-3-isocyanatocyclohexane
SMILESO=C=NC1CCCC(F)C1
InChIInChI=1S/C7H10FNO/c8-6-2-1-3-7(4-6)9-5-10/h6-7H,1-4H2
InChIKeyWSUKAHXBTIKDNO-UHFFFAOYSA-N
MW143.16 g/mol
LogP1.60
Rot. Bonds1

About 1-fluoro-3-isocyanatocyclohexane

1-fluoro-3-isocyanatocyclohexane (PubChem CID 44558744) has the molecular formula C7H10FNO and a molecular weight of 143.16 g/mol. Its IUPAC name is 1-fluoro-3-isocyanatocyclohexane.

Molecular Properties

Compound Name1-fluoro-3-isocyanatocyclohexane
PubChem CID44558744
Molecular FormulaC7H10FNO
Molecular Weight143.16 g/mol
Exact Mass143.07
IUPAC Name1-fluoro-3-isocyanatocyclohexane
SMILESO=C=NC1CCCC(F)C1
InChIInChI=1S/C7H10FNO/c8-6-2-1-3-7(4-6)9-5-10/h6-7H,1-4H2
InChIKeyWSUKAHXBTIKDNO-UHFFFAOYSA-N
XLogP1.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.16
LogP ≤ 51.60
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-3-isocyanatocyclohexane?
The IUPAC name of 1-fluoro-3-isocyanatocyclohexane (CID 44558744) is 1-fluoro-3-isocyanatocyclohexane.
What is the SMILES notation for 1-fluoro-3-isocyanatocyclohexane?
The canonical SMILES for 1-fluoro-3-isocyanatocyclohexane is O=C=NC1CCCC(F)C1.
What is the InChIKey of 1-fluoro-3-isocyanatocyclohexane?
The InChIKey is WSUKAHXBTIKDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO/c8-6-2-1-3-7(4-6)9-5-10/h6-7H,1-4H2.
What are the key properties of 1-fluoro-3-isocyanatocyclohexane?
1-fluoro-3-isocyanatocyclohexane has a molecular weight of 143.16 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-isocyanatocyclohexane is sourced from PubChem (CID 44558744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).