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

C9H14FNO — CID 84765995

IUPAC1-fluoro-4-(2-isocyanatoethyl)cyclohexane
SMILESO=C=NCCC1CCC(F)CC1
InChIInChI=1S/C9H14FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h8-9H,1-6H2
InChIKeyIVKBORWEAHGRBK-UHFFFAOYSA-N
MW171.22 g/mol
LogP2.24
Rot. Bonds3

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

1-fluoro-4-(2-isocyanatoethyl)cyclohexane (PubChem CID 84765995) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-fluoro-4-(2-isocyanatoethyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-4-(2-isocyanatoethyl)cyclohexane
PubChem CID84765995
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name1-fluoro-4-(2-isocyanatoethyl)cyclohexane
SMILESO=C=NCCC1CCC(F)CC1
InChIInChI=1S/C9H14FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h8-9H,1-6H2
InChIKeyIVKBORWEAHGRBK-UHFFFAOYSA-N
XLogP2.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 52.24
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)cyclohexane?
The IUPAC name of 1-fluoro-4-(2-isocyanatoethyl)cyclohexane (CID 84765995) is 1-fluoro-4-(2-isocyanatoethyl)cyclohexane.
What is the SMILES notation for 1-fluoro-4-(2-isocyanatoethyl)cyclohexane?
The canonical SMILES for 1-fluoro-4-(2-isocyanatoethyl)cyclohexane is O=C=NCCC1CCC(F)CC1.
What is the InChIKey of 1-fluoro-4-(2-isocyanatoethyl)cyclohexane?
The InChIKey is IVKBORWEAHGRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h8-9H,1-6H2.
What are the key properties of 1-fluoro-4-(2-isocyanatoethyl)cyclohexane?
1-fluoro-4-(2-isocyanatoethyl)cyclohexane has a molecular weight of 171.22 g/mol, XLogP of 2.24, 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)cyclohexane is sourced from PubChem (CID 84765995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).