5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene

C9H10F3NO — CID 163588177

IUPAC5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene
SMILESCC1C(C(F)(F)F)=CCCC1N=C=O
InChIInChI=1S/C9H10F3NO/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h3,6,8H,2,4H2,1H3
InChIKeyGNGUUQXDIFLXSA-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.61
Rot. Bonds1

About 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene

5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene (PubChem CID 163588177) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene
PubChem CID163588177
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene
SMILESCC1C(C(F)(F)F)=CCCC1N=C=O
InChIInChI=1S/C9H10F3NO/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h3,6,8H,2,4H2,1H3
InChIKeyGNGUUQXDIFLXSA-UHFFFAOYSA-N
XLogP2.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.61
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(Isocyanatomethyl)-1-methylcyclohexene
CID 89996581
4-(1-Isocyanatopropyl)-1-methylcyclohexene
CID 91212164
4-(1-Isocyanatoethyl)-1-methylcyclohex-1-ene
CID 71325237
(4R)-4-(1-isocyanatoethyl)-1-methylcyclohexene
CID 133628074

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene?
The IUPAC name of 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene (CID 163588177) is 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene.
What is the SMILES notation for 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene?
The canonical SMILES for 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene is CC1C(C(F)(F)F)=CCCC1N=C=O.
What is the InChIKey of 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene?
The InChIKey is GNGUUQXDIFLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h3,6,8H,2,4H2,1H3.
What are the key properties of 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene?
5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene has a molecular weight of 205.18 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene is sourced from PubChem (CID 163588177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).