3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

C16H21F2NO3 — CID 111486475

IUPAC3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCC(C)C(C)(O)CNC(=O)C=Cc1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-11(2)16(3,21)10-19-14(20)9-8-12-6-4-5-7-13(12)22-15(17)18/h4-9,11,15,21H,10H2,1-3H3,(H,19,20)
InChIKeyOWORRDKFQYQKEP-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.82
Rot. Bonds7

About 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (PubChem CID 111486475) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
PubChem CID111486475
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCC(C)C(C)(O)CNC(=O)C=Cc1ccccc1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-11(2)16(3,21)10-19-14(20)9-8-12-6-4-5-7-13(12)22-15(17)18/h4-9,11,15,21H,10H2,1-3H3,(H,19,20)
InChIKeyOWORRDKFQYQKEP-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 134051873
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
(E)-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 75408048
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 24612653
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111509604
3-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 103598482

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (CID 111486475) is 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is CC(C)C(C)(O)CNC(=O)C=Cc1ccccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The InChIKey is OWORRDKFQYQKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-11(2)16(3,21)10-19-14(20)9-8-12-6-4-5-7-13(12)22-15(17)18/h4-9,11,15,21H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is sourced from PubChem (CID 111486475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).