2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide

C9H12F3NO — CID 146418261

IUPAC2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CCC=CC1C(F)(F)CF
InChIInChI=1S/C9H12F3NO/c10-5-9(11,12)7-4-2-1-3-6(7)8(13)14/h2,4,6-7H,1,3,5H2,(H2,13,14)
InChIKeyIKRWDKYZSPLHNE-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.66
Rot. Bonds3

About 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide

2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 146418261) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
PubChem CID146418261
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CCC=CC1C(F)(F)CF
InChIInChI=1S/C9H12F3NO/c10-5-9(11,12)7-4-2-1-3-6(7)8(13)14/h2,4,6-7H,1,3,5H2,(H2,13,14)
InChIKeyIKRWDKYZSPLHNE-UHFFFAOYSA-N
XLogP1.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide (CID 146418261) is 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide is NC(=O)C1CCC=CC1C(F)(F)CF.
What is the InChIKey of 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is IKRWDKYZSPLHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-5-9(11,12)7-4-2-1-3-6(7)8(13)14/h2,4,6-7H,1,3,5H2,(H2,13,14).
What are the key properties of 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 207.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 146418261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).