(2-fluoro-2-isocyanatoethyl)cyclohexane

C9H14FNO — CID 105434745

IUPAC(2-fluoro-2-isocyanatoethyl)cyclohexane
SMILESO=C=NC(F)CC1CCCCC1
InChIInChI=1S/C9H14FNO/c10-9(11-7-12)6-8-4-2-1-3-5-8/h8-9H,1-6H2
InChIKeyIZNZOACUGIAPSI-UHFFFAOYSA-N
MW171.22 g/mol
LogP2.59
Rot. Bonds3

About (2-fluoro-2-isocyanatoethyl)cyclohexane

(2-fluoro-2-isocyanatoethyl)cyclohexane (PubChem CID 105434745) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (2-fluoro-2-isocyanatoethyl)cyclohexane.

Molecular Properties

Compound Name(2-fluoro-2-isocyanatoethyl)cyclohexane
PubChem CID105434745
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(2-fluoro-2-isocyanatoethyl)cyclohexane
SMILESO=C=NC(F)CC1CCCCC1
InChIInChI=1S/C9H14FNO/c10-9(11-7-12)6-8-4-2-1-3-5-8/h8-9H,1-6H2
InChIKeyIZNZOACUGIAPSI-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
1-isocyanatoethylcycloheptane
CID 84765305
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
1,2-dicyclohexylethylcyclohexane
CID 158413043
[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
CID 175125443
4-cyclohexyl-2-isocyanato-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 142039620
2-cycloheptyl-2-isocyanatoacetonitrile
CID 82884888
(1S)-1,2-dicyclohexylethanamine
CID 44574818
2-cycloheptyl-1-cyclopentylethanamine
CID 115779065
(2R)-3-cyclopentyl-2-fluoropropan-1-ol
CID 129375583
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
CID 82085183

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-isocyanatoethyl)cyclohexane?
The IUPAC name of (2-fluoro-2-isocyanatoethyl)cyclohexane (CID 105434745) is (2-fluoro-2-isocyanatoethyl)cyclohexane.
What is the SMILES notation for (2-fluoro-2-isocyanatoethyl)cyclohexane?
The canonical SMILES for (2-fluoro-2-isocyanatoethyl)cyclohexane is O=C=NC(F)CC1CCCCC1.
What is the InChIKey of (2-fluoro-2-isocyanatoethyl)cyclohexane?
The InChIKey is IZNZOACUGIAPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c10-9(11-7-12)6-8-4-2-1-3-5-8/h8-9H,1-6H2.
What are the key properties of (2-fluoro-2-isocyanatoethyl)cyclohexane?
(2-fluoro-2-isocyanatoethyl)cyclohexane has a molecular weight of 171.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-isocyanatoethyl)cyclohexane is sourced from PubChem (CID 105434745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).