4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C14H15ClF3NO4 — CID 87209629

IUPAC4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOc1ccc(Cl)cc1CC(C)(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4/c1-13(7-11(20)21,19-12(22)14(16,17)18)6-8-5-9(15)3-4-10(8)23-2/h3-5H,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDLXVGBOFAXWORK-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.80
Rot. Bonds6

About 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 87209629) has the molecular formula C14H15ClF3NO4 and a molecular weight of 353.72 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID87209629
Molecular FormulaC14H15ClF3NO4
Molecular Weight353.72 g/mol
Exact Mass353.06
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOc1ccc(Cl)cc1CC(C)(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4/c1-13(7-11(20)21,19-12(22)14(16,17)18)6-8-5-9(15)3-4-10(8)23-2/h3-5H,6-7H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDLXVGBOFAXWORK-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
CID 69019894
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
3-[2-(5-chloro-2-methoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 139017041
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588481

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 87209629) is 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is COc1ccc(Cl)cc1CC(C)(CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is DLXVGBOFAXWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO4/c1-13(7-11(20)21,19-12(22)14(16,17)18)6-8-5-9(15)3-4-10(8)23-2/h3-5H,6-7H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 353.72 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 87209629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).