1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane

C9H12F3N — CID 84771786

IUPAC1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h7-8H,2-6H2
InChIKeyOFPZHGPRXGJNBG-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.27
Rot. Bonds1

About 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane

1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane (PubChem CID 84771786) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane
PubChem CID84771786
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h7-8H,2-6H2
InChIKeyOFPZHGPRXGJNBG-UHFFFAOYSA-N
XLogP3.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.27
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-Fluoro-4-(isocyanomethyl)cyclohexane
CID 84762663
N,N-dimethyl-1-[(1S)-2-(trifluoromethyl)cyclohexyl]methanamine
CID 145167774
1-(6-ethyl-2,2-difluorocyclohexyl)-N,N-dimethylmethanamine
CID 169839675
1-Fluoro-3-(isocyanomethyl)cyclohexane
CID 84762664
1-Fluoro-2-(isocyanomethyl)cyclohexane
CID 84762665
1-Fluoro-4-(2-isocyanoethyl)cyclohexane
CID 84763613
1-Fluoro-3-(2-isocyanoethyl)cyclohexane
CID 84763614
1-Fluoro-2-(2-isocyanoethyl)cyclohexane
CID 84763615
1-(Fluoromethyl)-2-(isocyanomethyl)cyclohexane
CID 84763629
1-Fluoro-2-(isocyanomethyl)-1-methylcyclohexane
CID 84763636
(1-Fluoro-2-isocyanoethyl)cyclohexane
CID 84763638
1,1-Difluoro-4-(isocyanomethyl)cyclohexane
CID 84764098

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane (CID 84771786) is 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane is [C-]#[N+]CC1CCCCC1C(F)(F)F.
What is the InChIKey of 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane?
The InChIKey is OFPZHGPRXGJNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-13-6-7-4-2-3-5-8(7)9(10,11)12/h7-8H,2-6H2.
What are the key properties of 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane?
1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane has a molecular weight of 191.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 84771786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).