(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C17H20F5NO2 — CID 56531211

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C17H20F5NO2/c1-16(2,3)10-23(11-17(20,21)22)14(24)9-8-12-6-4-5-7-13(12)25-15(18)19/h4-9,15H,10-11H2,1-3H3/b9-8+
InChIKeyXPFFIMACCQFQEN-CMDGGOBGSA-N
MW365.34 g/mol
LogP4.74
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 56531211) has the molecular formula C17H20F5NO2 and a molecular weight of 365.34 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID56531211
Molecular FormulaC17H20F5NO2
Molecular Weight365.34 g/mol
Exact Mass365.14
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C17H20F5NO2/c1-16(2,3)10-23(11-17(20,21)22)14(24)9-8-12-6-4-5-7-13(12)25-15(18)19/h4-9,15H,10-11H2,1-3H3/b9-8+
InChIKeyXPFFIMACCQFQEN-CMDGGOBGSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531135
(E)-N-(2,2-dimethylpropyl)-3-phenyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531150
(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 97378359
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
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
2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78989745
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 60597595
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 56531211) is (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is CC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is XPFFIMACCQFQEN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20F5NO2/c1-16(2,3)10-23(11-17(20,21)22)14(24)9-8-12-6-4-5-7-13(12)25-15(18)19/h4-9,15H,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 365.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 56531211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).