2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide

C14H14F3N3O2 — CID 51088495

IUPAC2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
SMILESN#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-22-12-4-3-11(5-9(12)6-18)19-7-13(21)20-10-1-2-10/h3-5,10,19H,1-2,7-8H2,(H,20,21)
InChIKeyJYTQAEJBAUNQDO-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.19
Rot. Bonds6

About 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide

2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide (PubChem CID 51088495) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
PubChem CID51088495
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
SMILESN#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-22-12-4-3-11(5-9(12)6-18)19-7-13(21)20-10-1-2-10/h3-5,10,19H,1-2,7-8H2,(H,20,21)
InChIKeyJYTQAEJBAUNQDO-UHFFFAOYSA-N
XLogP2.19
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-(3,4-dicyanoanilino)acetamide
CID 104918996
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015275
2-[2-cyano-4-(trifluoromethyl)anilino]-N-cyclopropylacetamide
CID 43568515
N-(cyclopropylmethyl)-2-(3,4-dicyanoanilino)acetamide
CID 67011238
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55710835
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
N-cyclopropyl-2-(3,4-difluoroanilino)acetamide
CID 28579858
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46487476
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46470379

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide (CID 51088495) is 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide is N#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide?
The InChIKey is JYTQAEJBAUNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)8-22-12-4-3-11(5-9(12)6-18)19-7-13(21)20-10-1-2-10/h3-5,10,19H,1-2,7-8H2,(H,20,21).
What are the key properties of 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide?
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide has a molecular weight of 313.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide is sourced from PubChem (CID 51088495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).