N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide

C10H11F3N2O — CID 163789931

IUPACN-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide
SMILESCC(=O)NC1CCC(C#N)C=C1C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h4,7,9H,2-3H2,1H3,(H,15,16)
InChIKeyMVUCDAGYZDNXBL-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.91
Rot. Bonds1

About N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide

N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide (PubChem CID 163789931) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide
PubChem CID163789931
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC NameN-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide
SMILESCC(=O)NC1CCC(C#N)C=C1C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h4,7,9H,2-3H2,1H3,(H,15,16)
InChIKeyMVUCDAGYZDNXBL-UHFFFAOYSA-N
XLogP1.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide (CID 163789931) is N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide is CC(=O)NC1CCC(C#N)C=C1C(F)(F)F.
What is the InChIKey of N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide?
The InChIKey is MVUCDAGYZDNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h4,7,9H,2-3H2,1H3,(H,15,16).
What are the key properties of N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide?
N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide has a molecular weight of 232.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-(trifluoromethyl)cyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 163789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).