3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide

C18H14F4N2O3 — CID 126805201

IUPAC3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)c(OCC(F)F)c1
InChIInChI=1S/C18H14F4N2O3/c19-12-2-1-3-13(20)11(12)5-7-17(25)24-14-6-4-10(18(23)26)8-15(14)27-9-16(21)22/h1-8,16H,9H2,(H2,23,26)(H,24,25)
InChIKeyVYDKNLCRSKYABH-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.36
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide

3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide (PubChem CID 126805201) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide
PubChem CID126805201
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)c(OCC(F)F)c1
InChIInChI=1S/C18H14F4N2O3/c19-12-2-1-3-13(20)11(12)5-7-17(25)24-14-6-4-10(18(23)26)8-15(14)27-9-16(21)22/h1-8,16H,9H2,(H2,23,26)(H,24,25)
InChIKeyVYDKNLCRSKYABH-UHFFFAOYSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.36
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

3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
methyl 2-[5-[3-(2,6-difluorophenyl)prop-2-enoylamino]quinolin-8-yl]oxyacetate
CID 71847241
4-(2,2-difluoroethoxy)-3-[(4-pyridin-4-ylbenzoyl)amino]benzamide
CID 155966963
3-(2,6-difluorophenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 76865698
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide
CID 136556034
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6138272
(E)-N-(2,5-difluorophenyl)-3-(2,6-dimethoxyphenyl)prop-2-enamide
CID 28560857
N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765591
7-amino-N-[2-(2,2-difluoroethoxy)phenyl]heptanamide
CID 119814461
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide (CID 126805201) is 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide is NC(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)c(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide?
The InChIKey is VYDKNLCRSKYABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-12-2-1-3-13(20)11(12)5-7-17(25)24-14-6-4-10(18(23)26)8-15(14)27-9-16(21)22/h1-8,16H,9H2,(H2,23,26)(H,24,25).
What are the key properties of 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide?
3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide has a molecular weight of 382.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-[3-(2,6-difluorophenyl)prop-2-enoylamino]benzamide is sourced from PubChem (CID 126805201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).