N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide

C13H15F2NO2 — CID 112727974

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
SMILESCC=CC(=O)NC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO2/c1-3-5-12(17)16-9(2)10-6-4-7-11(8-10)18-13(14)15/h3-9,13H,1-2H3,(H,16,17)
InChIKeyUTDRTFAMABYKAV-UHFFFAOYSA-N
MW255.26 g/mol
LogP3.04
Rot. Bonds5

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide (PubChem CID 112727974) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
PubChem CID112727974
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
SMILESCC=CC(=O)NC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO2/c1-3-5-12(17)16-9(2)10-6-4-7-11(8-10)18-13(14)15/h3-9,13H,1-2H3,(H,16,17)
InChIKeyUTDRTFAMABYKAV-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
CID 94117441
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
N-[1-(3-acetamidophenyl)ethyl]but-2-enamide
CID 113221646
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
(2S)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]pentanamide
CID 107568388
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(3-fluorophenyl)acetamide
CID 42961600
3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]but-2-enamide
CID 47210467
1-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentane-1-carboxamide
CID 60868476
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide (CID 112727974) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide is CC=CC(=O)NC(C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide?
The InChIKey is UTDRTFAMABYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-3-5-12(17)16-9(2)10-6-4-7-11(8-10)18-13(14)15/h3-9,13H,1-2H3,(H,16,17).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide has a molecular weight of 255.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide is sourced from PubChem (CID 112727974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).