N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide

C12H11F3N2O2 — CID 112556172

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H11F3N2O2/c1-19-5-4-11(18)17-10-3-2-9(12(13,14)15)6-8(10)7-16/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyRIIISGMLXYDFRP-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.55
Rot. Bonds4

About N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide (PubChem CID 112556172) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
PubChem CID112556172
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H11F3N2O2/c1-19-5-4-11(18)17-10-3-2-9(12(13,14)15)6-8(10)7-16/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyRIIISGMLXYDFRP-UHFFFAOYSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 115911387
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
CID 115911428

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide (CID 112556172) is N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide is COCCC(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
The InChIKey is RIIISGMLXYDFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-19-5-4-11(18)17-10-3-2-9(12(13,14)15)6-8(10)7-16/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide has a molecular weight of 272.23 g/mol, XLogP of 2.55, 4 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]-3-methoxypropanamide is sourced from PubChem (CID 112556172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).