N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide

C11H9F3N2O2 — CID 100750476

IUPACN-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(NC(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9-4-3-8(5-7(9)6-15)16-10(17)11(12,13)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMNZQDYOJMHQFDV-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.46
Rot. Bonds3

About N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide

N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 100750476) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID100750476
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC NameN-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(NC(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9-4-3-8(5-7(9)6-15)16-10(17)11(12,13)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMNZQDYOJMHQFDV-UHFFFAOYSA-N
XLogP2.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
N-(3-cyano-4-ethoxyphenyl)-2-cyclopropyl-2-ethoxypropanamide
CID 133203996
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
2-cyano-N-(4-ethoxy-3-methylphenyl)-2-methylpropanamide
CID 47416651
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
2-cyano-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide (CID 100750476) is N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide is CCOc1ccc(NC(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is MNZQDYOJMHQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-9-4-3-8(5-7(9)6-15)16-10(17)11(12,13)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 258.20 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 100750476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).