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

C12H12F3NO2 — CID 104857440

IUPAC(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCC(F)(F)CO
InChIInChI=1S/C12H12F3NO2/c13-10-3-1-2-9(6-10)4-5-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b5-4+
InChIKeySDRGFAGUPLFTMM-SNAWJCMRSA-N
MW259.23 g/mol
LogP1.58
Rot. Bonds5

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

(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 104857440) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
PubChem CID104857440
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCC(F)(F)CO
InChIInChI=1S/C12H12F3NO2/c13-10-3-1-2-9(6-10)4-5-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b5-4+
InChIKeySDRGFAGUPLFTMM-SNAWJCMRSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.58
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-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(furan-2-yl)prop-2-enamide
CID 104857087
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
3-(3-fluorophenyl)-N-[(3-hydroxycyclobutyl)methyl]prop-2-enamide
CID 77111150
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
3,3,3-trifluoro-2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791491
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide (CID 104857440) is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCC(F)(F)CO.
What is the InChIKey of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is SDRGFAGUPLFTMM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-10-3-1-2-9(6-10)4-5-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b5-4+.
What are the key properties of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 259.23 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 104857440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).