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

C10H16FNO — CID 84769769

IUPAC1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane
SMILESO=C=NCCC1CCC(CF)CC1
InChIInChI=1S/C10H16FNO/c11-7-10-3-1-9(2-4-10)5-6-12-8-13/h9-10H,1-7H2
InChIKeyYEOOCUOLGMNEEG-UHFFFAOYSA-N
MW185.24 g/mol
LogP2.49
Rot. Bonds4

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

1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane (PubChem CID 84769769) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane.

Molecular Properties

Compound Name1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane
PubChem CID84769769
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane
SMILESO=C=NCCC1CCC(CF)CC1
InChIInChI=1S/C10H16FNO/c11-7-10-3-1-9(2-4-10)5-6-12-8-13/h9-10H,1-7H2
InChIKeyYEOOCUOLGMNEEG-UHFFFAOYSA-N
XLogP2.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 52.49
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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Related Compounds

1-(2-isocyanatoethyl)-4-methoxycyclohexane
CID 84769134
1-fluoro-4-(2-isocyanatoethyl)-1-methylcyclohexane
CID 84769755
1-(2-isocyanatoethyl)-3-methylcyclopentane
CID 84763418
1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
CID 84787766
6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline
CID 134284395
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
CID 84777151
(1,1-difluoro-3-isocyanatopropyl)cyclobutane
CID 84766804
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
CID 84772551
1-fluoro-2-(2-isocyanatoethyl)-1-methylcyclohexane
CID 84769757
5-[4-(isocyanatomethyl)cyclohexyl]penta-1,2-dien-1-one
CID 170250265
3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 143349923
1,2-diisocyanatoethane;hydrazine
CID 155127889

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane?
The IUPAC name of 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane (CID 84769769) is 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane.
What is the SMILES notation for 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane?
The canonical SMILES for 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane is O=C=NCCC1CCC(CF)CC1.
What is the InChIKey of 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane?
The InChIKey is YEOOCUOLGMNEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO/c11-7-10-3-1-9(2-4-10)5-6-12-8-13/h9-10H,1-7H2.
What are the key properties of 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane?
1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane has a molecular weight of 185.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane is sourced from PubChem (CID 84769769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).