1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane

C9H13F2NO — CID 84770968

IUPAC1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCC(OC(F)F)CC1
InChIInChI=1S/C9H13F2NO/c1-12-6-7-2-4-8(5-3-7)13-9(10)11/h7-9H,2-6H2
InChIKeyOEEPNFZHAXNUPH-UHFFFAOYSA-N
MW189.20 g/mol
LogP2.70
Rot. Bonds3

About 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane

1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane (PubChem CID 84770968) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane
PubChem CID84770968
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCC(OC(F)F)CC1
InChIInChI=1S/C9H13F2NO/c1-12-6-7-2-4-8(5-3-7)13-9(10)11/h7-9H,2-6H2
InChIKeyOEEPNFZHAXNUPH-UHFFFAOYSA-N
XLogP2.70
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane
CID 84770970
1-(difluoromethoxy)-4-methylcyclohexane;ethane
CID 142353854
2-[3-(difluoromethoxy)cyclopentyl]acetic acid
CID 84720257
1-(difluoromethoxy)-4-methylcyclohexane;ethene
CID 158991402
cis-(1R,3S)-3-(difluoromethoxy)cyclopentan-1-amine
CID 124594476
2-[3-(difluoromethoxy)cyclopentyl]-N-methylethanamine
CID 84720014
3-(difluoromethoxy)azetidin-1-ium
CID 144666939
3-(difluoromethoxy)cyclobutan-1-amine;hydrochloride
CID 127263764
1-(bromomethyl)-3-(difluoromethoxy)cyclohexane
CID 170898300
[(2R,5S)-5-(difluoromethoxy)piperidin-2-yl]methanamine
CID 97300367
1-(2-fluoropropan-2-yl)-3-(isocyanomethyl)cyclopentane
CID 84765646
6-(difluoromethoxy)-1-oxaspiro[2.5]octane
CID 134451755

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane?
The IUPAC name of 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane (CID 84770968) is 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCC(OC(F)F)CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane?
The InChIKey is OEEPNFZHAXNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-12-6-7-2-4-8(5-3-7)13-9(10)11/h7-9H,2-6H2.
What are the key properties of 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane?
1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane has a molecular weight of 189.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84770968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).