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

C14H13ClF3NO4 — CID 123818408

IUPAC3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CN(C)C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H13ClF3NO4/c1-19(13(22)14(16,17)18)7-9(12(20)21)5-8-6-10(15)3-4-11(8)23-2/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyZDIBHCFPARWFPO-UHFFFAOYSA-N
MW351.71 g/mol
LogP2.84
Rot. Bonds5

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

3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 123818408) has the molecular formula C14H13ClF3NO4 and a molecular weight of 351.71 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID123818408
Molecular FormulaC14H13ClF3NO4
Molecular Weight351.71 g/mol
Exact Mass351.05
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1C=C(CN(C)C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H13ClF3NO4/c1-19(13(22)14(16,17)18)7-9(12(20)21)5-8-6-10(15)3-4-11(8)23-2/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyZDIBHCFPARWFPO-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoate
CID 87209656
2-[[(2-aminoacetyl)-methylamino]methyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 66935100
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 91209967
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735
4-chloro-2-[(Z)-2-chloro-2-nitroethenyl]-1-methoxybenzene
CID 10658158
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
(Z)-1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethenamine
CID 70957057
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(4-chlorophenyl)-N,2-dimethylpropanamide
CID 55870773
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 123818408) is 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is COc1ccc(Cl)cc1C=C(CN(C)C(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is ZDIBHCFPARWFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO4/c1-19(13(22)14(16,17)18)7-9(12(20)21)5-8-6-10(15)3-4-11(8)23-2/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 351.71 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 123818408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).