N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane

C14H15F3N2O2 — CID 155732273

IUPACN-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane
SMILESCC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)C1CO1
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-6-2-7(4-16)8(12(13,14)15)3-9(6)17-11(18)10-5-19-10;1-2/h2-3,10H,5H2,1H3,(H,17,18);1-2H3
InChIKeyMZUPGTHHXKDNTN-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.25
Rot. Bonds2

About N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane

N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane (PubChem CID 155732273) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane
PubChem CID155732273
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC NameN-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane
SMILESCC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)C1CO1
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-6-2-7(4-16)8(12(13,14)15)3-9(6)17-11(18)10-5-19-10;1-2/h2-3,10H,5H2,1H3,(H,17,18);1-2H3
InChIKeyMZUPGTHHXKDNTN-UHFFFAOYSA-N
XLogP3.25
TPSA65.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane?
The IUPAC name of N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane (CID 155732273) is N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane.
What is the SMILES notation for N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane?
The canonical SMILES for N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane is CC.Cc1cc(C#N)c(C(F)(F)F)cc1NC(=O)C1CO1.
What is the InChIKey of N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane?
The InChIKey is MZUPGTHHXKDNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2.C2H6/c1-6-2-7(4-16)8(12(13,14)15)3-9(6)17-11(18)10-5-19-10;1-2/h2-3,10H,5H2,1H3,(H,17,18);1-2H3.
What are the key properties of N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane?
N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane has a molecular weight of 300.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]oxirane-2-carboxamide;ethane is sourced from PubChem (CID 155732273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).