(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide

C13H14F2N2O4 — CID 107483298

IUPAC(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCO)CC(F)F
InChIInChI=1S/C13H14F2N2O4/c14-12(15)9-16(7-8-18)13(19)6-3-10-1-4-11(5-2-10)17(20)21/h1-6,12,18H,7-9H2/b6-3+
InChIKeyYCICIXFPYZPVPM-ZZXKWVIFSA-N
MW300.26 g/mol
LogP1.69
Rot. Bonds7

About (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 107483298) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID107483298
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCO)CC(F)F
InChIInChI=1S/C13H14F2N2O4/c14-12(15)9-16(7-8-18)13(19)6-3-10-1-4-11(5-2-10)17(20)21/h1-6,12,18H,7-9H2/b6-3+
InChIKeyYCICIXFPYZPVPM-ZZXKWVIFSA-N
XLogP1.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107483019
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233441
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107482944
3-[4-(dimethylamino)phenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61234524
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
CID 107483075
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107483128

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 107483298) is (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCO)CC(F)F.
What is the InChIKey of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YCICIXFPYZPVPM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-12(15)9-16(7-8-18)13(19)6-3-10-1-4-11(5-2-10)17(20)21/h1-6,12,18H,7-9H2/b6-3+.
What are the key properties of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 300.26 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 107483298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).