N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide

C13H14F2N2O2 — CID 103208243

IUPACN-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
SMILESN#CCc1ccc(NC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C13H14F2N2O2/c14-12(15)9-19-8-6-13(18)17-11-3-1-10(2-4-11)5-7-16/h1-4,12H,5-6,8-9H2,(H,17,18)
InChIKeyYOACSWTXCTWZDQ-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.36
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide

N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208243) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208243
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
SMILESN#CCc1ccc(NC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C13H14F2N2O2/c14-12(15)9-19-8-6-13(18)17-11-3-1-10(2-4-11)5-7-16/h1-4,12H,5-6,8-9H2,(H,17,18)
InChIKeyYOACSWTXCTWZDQ-UHFFFAOYSA-N
XLogP2.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 82005179
N-[4-(2-aminoethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205444
4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
3-(2,2-difluoroethoxy)-N-[4-(sulfamoylmethyl)phenyl]propanamide
CID 103211679
3-(2,2-difluoroethoxy)-N-(4-sulfamoylphenyl)propanamide
CID 103208726
(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
CID 103205841
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870
N-[2-(cyanomethoxy)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103208208

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide (CID 103208243) is N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide is N#CCc1ccc(NC(=O)CCOCC(F)F)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is YOACSWTXCTWZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-12(15)9-19-8-6-13(18)17-11-3-1-10(2-4-11)5-7-16/h1-4,12H,5-6,8-9H2,(H,17,18).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 268.26 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).