(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide

C14H11F3N2O2 — CID 57340083

IUPAC(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/CCOC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)10-1-3-11(4-2-10)19-13(20)12(7-18)9-5-6-21-8-9/h1-4H,5-6,8H2,(H,19,20)/b12-9+
InChIKeyKYIFCMIOUTXALE-FMIVXFBMSA-N
MW296.25 g/mol
LogP2.88
Rot. Bonds2

About (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide

(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 57340083) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID57340083
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/CCOC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)10-1-3-11(4-2-10)19-13(20)12(7-18)9-5-6-21-8-9/h1-4H,5-6,8H2,(H,19,20)/b12-9+
InChIKeyKYIFCMIOUTXALE-FMIVXFBMSA-N
XLogP2.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 57340083) is (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/CCOC1.
What is the InChIKey of (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KYIFCMIOUTXALE-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)10-1-3-11(4-2-10)19-13(20)12(7-18)9-5-6-21-8-9/h1-4H,5-6,8H2,(H,19,20)/b12-9+.
What are the key properties of (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide?
(2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 296.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-(oxolan-3-ylidene)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 57340083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).