1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane

C11H17F2N — CID 84776277

IUPAC1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane
SMILES[C-]#[N+]CCC1CCCCC1C(C)(F)F
InChIInChI=1S/C11H17F2N/c1-11(12,13)10-6-4-3-5-9(10)7-8-14-2/h9-10H,3-8H2,1H3
InChIKeyIGSDAGPPEYBGQI-UHFFFAOYSA-N
MW201.26 g/mol
LogP3.76
Rot. Bonds3

About 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane

1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane (PubChem CID 84776277) has the molecular formula C11H17F2N and a molecular weight of 201.26 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane
PubChem CID84776277
Molecular FormulaC11H17F2N
Molecular Weight201.26 g/mol
Exact Mass201.13
IUPAC Name1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane
SMILES[C-]#[N+]CCC1CCCCC1C(C)(F)F
InChIInChI=1S/C11H17F2N/c1-11(12,13)10-6-4-3-5-9(10)7-8-14-2/h9-10H,3-8H2,1H3
InChIKeyIGSDAGPPEYBGQI-UHFFFAOYSA-N
XLogP3.76
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane
CID 84771788
1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane
CID 84771786
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
CID 84777151
2-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]ethanol
CID 11138028
(2S)-1-ethyl-2-(trifluoromethyl)cyclohexane
CID 135256943
[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanamine;hydrochloride
CID 170912591
1-ethyl-2-[2-(2-ethylcyclohexyl)propan-2-yl]cyclohexane
CID 154060366
cis-(1R,2R)-1-(bromomethyl)-2-(trifluoromethyl)cyclohexane
CID 170910314
1-fluoro-2-(isocyanomethyl)cyclopentane
CID 84762221
1-(1,1-difluoroethyl)-2-propylcyclopropane
CID 90058310
1-cyclopropyl-1-(2-ethylcyclohexyl)ethanol
CID 63863435
2-tert-butyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 43079272

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane?
The IUPAC name of 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane (CID 84776277) is 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane is [C-]#[N+]CCC1CCCCC1C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane?
The InChIKey is IGSDAGPPEYBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N/c1-11(12,13)10-6-4-3-5-9(10)7-8-14-2/h9-10H,3-8H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane?
1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane has a molecular weight of 201.26 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-(2-isocyanoethyl)cyclohexane is sourced from PubChem (CID 84776277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).