(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide

C13H13ClF3NO2 — CID 107482944

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)N(CCO)CC(F)F
InChIInChI=1S/C13H13ClF3NO2/c14-10-2-1-3-11(15)9(10)4-5-13(20)18(6-7-19)8-12(16)17/h1-5,12,19H,6-8H2/b5-4+
InChIKeyTYRIEBRSCNBMDI-SNAWJCMRSA-N
MW307.70 g/mol
LogP2.58
Rot. Bonds6

About (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 107482944) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID107482944
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)N(CCO)CC(F)F
InChIInChI=1S/C13H13ClF3NO2/c14-10-2-1-3-11(15)9(10)4-5-13(20)18(6-7-19)8-12(16)17/h1-5,12,19H,6-8H2/b5-4+
InChIKeyTYRIEBRSCNBMDI-SNAWJCMRSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (CID 107482944) is (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)N(CCO)CC(F)F.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is TYRIEBRSCNBMDI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c14-10-2-1-3-11(15)9(10)4-5-13(20)18(6-7-19)8-12(16)17/h1-5,12,19H,6-8H2/b5-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 307.70 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 107482944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).