(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide

C12H11ClF3NO2 — CID 103769871

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)NCC(O)C(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-8-2-1-3-9(14)7(8)4-5-11(19)17-6-10(18)12(15)16/h1-5,10,12,18H,6H2,(H,17,19)/b5-4+
InChIKeyQNPHONJYLWYDIM-SNAWJCMRSA-N
MW293.67 g/mol
LogP2.23
Rot. Bonds5

About (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 103769871) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID103769871
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)NCC(O)C(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-8-2-1-3-9(14)7(8)4-5-11(19)17-6-10(18)12(15)16/h1-5,10,12,18H,6H2,(H,17,19)/b5-4+
InChIKeyQNPHONJYLWYDIM-SNAWJCMRSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide
CID 136556034
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide (CID 103769871) is (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)NCC(O)C(F)F.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is QNPHONJYLWYDIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-8-2-1-3-9(14)7(8)4-5-11(19)17-6-10(18)12(15)16/h1-5,10,12,18H,6H2,(H,17,19)/b5-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 293.67 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 103769871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).