(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C14H17F2NO2 — CID 47137697

IUPAC(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO2/c1-14(2,3)17-12(18)9-8-10-6-4-5-7-11(10)19-13(15)16/h4-9,13H,1-3H3,(H,17,18)/b9-8+
InChIKeyDUVSGNUHCYTUEH-CMDGGOBGSA-N
MW269.29 g/mol
LogP3.22
Rot. Bonds4

About (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 47137697) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID47137697
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO2/c1-14(2,3)17-12(18)9-8-10-6-4-5-7-11(10)19-13(15)16/h4-9,13H,1-3H3,(H,17,18)/b9-8+
InChIKeyDUVSGNUHCYTUEH-CMDGGOBGSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.22
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-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 111486475
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 6039064
(Z)-3-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
CID 94636445
(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-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 47137697) is (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is CC(C)(C)NC(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is DUVSGNUHCYTUEH-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(2,3)17-12(18)9-8-10-6-4-5-7-11(10)19-13(15)16/h4-9,13H,1-3H3,(H,17,18)/b9-8+.
What are the key properties of (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 269.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 47137697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).