N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide

C12H14F2N2O2 — CID 136556034

IUPACN-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide
SMILESNCC(O)CNC(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O2/c13-10-2-1-3-11(14)9(10)4-5-12(18)16-7-8(17)6-15/h1-5,8,17H,6-7,15H2,(H,16,18)
InChIKeyKKTHQWGVWUANEZ-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.41
Rot. Bonds5

About N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide

N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide (PubChem CID 136556034) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide
PubChem CID136556034
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC NameN-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide
SMILESNCC(O)CNC(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O2/c13-10-2-1-3-11(14)9(10)4-5-12(18)16-7-8(17)6-15/h1-5,8,17H,6-7,15H2,(H,16,18)
InChIKeyKKTHQWGVWUANEZ-UHFFFAOYSA-N
XLogP0.41
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(2-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059614
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916
(E)-3-(2,6-difluorophenyl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 46492102
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide?
The IUPAC name of N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide (CID 136556034) is N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide?
The canonical SMILES for N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide is NCC(O)CNC(=O)C=Cc1c(F)cccc1F.
What is the InChIKey of N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide?
The InChIKey is KKTHQWGVWUANEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-10-2-1-3-11(14)9(10)4-5-12(18)16-7-8(17)6-15/h1-5,8,17H,6-7,15H2,(H,16,18).
What are the key properties of N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide?
N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide has a molecular weight of 256.25 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxypropyl)-3-(2,6-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 136556034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).