3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

C13H11ClF3NO4 — CID 91209967

IUPAC3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H11ClF3NO4/c1-22-10-3-2-9(14)5-7(10)4-8(11(19)20)6-18-12(21)13(15,16)17/h2-5H,6H2,1H3,(H,18,21)(H,19,20)
InChIKeyGRHUYWICBRYEGB-UHFFFAOYSA-N
MW337.68 g/mol
LogP2.50
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 91209967) has the molecular formula C13H11ClF3NO4 and a molecular weight of 337.68 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID91209967
Molecular FormulaC13H11ClF3NO4
Molecular Weight337.68 g/mol
Exact Mass337.03
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H11ClF3NO4/c1-22-10-3-2-9(14)5-7(10)4-8(11(19)20)6-18-12(21)13(15,16)17/h2-5H,6H2,1H3,(H,18,21)(H,19,20)
InChIKeyGRHUYWICBRYEGB-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.68
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 123818408
2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 66935100
tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
CID 87209656
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66935344
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 87209629
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 91209967) is 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is COc1ccc(Cl)cc1C=C(CNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is GRHUYWICBRYEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO4/c1-22-10-3-2-9(14)5-7(10)4-8(11(19)20)6-18-12(21)13(15,16)17/h2-5H,6H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 337.68 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 91209967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).