N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C12H8F6N2O — CID 107805244

IUPACN-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCc1cccc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1C#N
InChIInChI=1S/C12H8F6N2O/c1-6-3-2-4-8(7(6)5-19)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3,(H,20,21)
InChIKeyUGHPQFSYQMZPAO-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.55
Rot. Bonds2

About N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 107805244) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID107805244
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC NameN-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCc1cccc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1C#N
InChIInChI=1S/C12H8F6N2O/c1-6-3-2-4-8(7(6)5-19)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3,(H,20,21)
InChIKeyUGHPQFSYQMZPAO-UHFFFAOYSA-N
XLogP3.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
2-amino-N-(2-cyano-3-methylphenyl)-2-thiophen-2-ylacetamide
CID 107805098
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
N-(2-cyano-3-methylphenyl)-4-iodobenzamide
CID 113241623
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133
3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
CID 107799956

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 107805244) is N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is Cc1cccc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1C#N.
What is the InChIKey of N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is UGHPQFSYQMZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c1-6-3-2-4-8(7(6)5-19)20-10(21)9(11(13,14)15)12(16,17)18/h2-4,9H,1H3,(H,20,21).
What are the key properties of N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 310.20 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 107805244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).