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

C14H17F2NO2 — CID 94117441

IUPACN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H17F2NO2/c1-9(2)7-13(18)17-10(3)11-5-4-6-12(8-11)19-14(15)16/h4-8,10,14H,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyBDCHAUBBJVLIOG-SNVBAGLBSA-N
MW269.29 g/mol
LogP3.43
Rot. Bonds5

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

N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide (PubChem CID 94117441) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
PubChem CID94117441
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC NameN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H17F2NO2/c1-9(2)7-13(18)17-10(3)11-5-4-6-12(8-11)19-14(15)16/h4-8,10,14H,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyBDCHAUBBJVLIOG-SNVBAGLBSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.43
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

3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]but-2-enamide
CID 47210467
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(3-fluorophenyl)acetamide
CID 42961600
(2S)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]pentanamide
CID 107568388
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-pyrimidin-5-ylacetamide
CID 124884144
5-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylpentanamide
CID 82013441
2-(aminomethyl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 65225924
1-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentane-1-carboxamide
CID 60868476
2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667280

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide (CID 94117441) is N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@H](C)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide?
The InChIKey is BDCHAUBBJVLIOG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9(2)7-13(18)17-10(3)11-5-4-6-12(8-11)19-14(15)16/h4-8,10,14H,1-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide?
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide has a molecular weight of 269.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-methylbut-2-enamide is sourced from PubChem (CID 94117441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).