N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide

C14H13F3N2O2 — CID 115911267

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)CCCO1
InChIInChI=1S/C14H13F3N2O2/c1-13(5-2-6-21-13)12(20)19-11-4-3-10(14(15,16)17)7-9(11)8-18/h3-4,7H,2,5-6H2,1H3,(H,19,20)
InChIKeyXEOWLQXQODWXBS-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.08
Rot. Bonds2

About N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide (PubChem CID 115911267) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide
PubChem CID115911267
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)CCCO1
InChIInChI=1S/C14H13F3N2O2/c1-13(5-2-6-21-13)12(20)19-11-4-3-10(14(15,16)17)7-9(11)8-18/h3-4,7H,2,5-6H2,1H3,(H,19,20)
InChIKeyXEOWLQXQODWXBS-UHFFFAOYSA-N
XLogP3.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512159
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 173043060
N-(4-bromo-2-ethylphenyl)-2-methyloxolane-2-carboxamide
CID 81037060
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide (CID 115911267) is N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide is CC1(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)CCCO1.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide?
The InChIKey is XEOWLQXQODWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-13(5-2-6-21-13)12(20)19-11-4-3-10(14(15,16)17)7-9(11)8-18/h3-4,7H,2,5-6H2,1H3,(H,19,20).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide has a molecular weight of 298.26 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 115911267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).