2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid

C16H15ClF3NO4 — CID 171848731

IUPAC2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C(C)C
InChIInChI=1S/C16H15ClF3NO4/c1-5-13(22)21(15(4,9(2)3)14(23)24)10-6-7-12(11(17)8-10)25-16(18,19)20/h1,6-9H,2-4H3,(H,23,24)
InChIKeyIXEJHEZUFSFJMB-UHFFFAOYSA-N
MW377.75 g/mol
LogP3.70
Rot. Bonds5

About 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid

2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid (PubChem CID 171848731) has the molecular formula C16H15ClF3NO4 and a molecular weight of 377.75 g/mol. Its IUPAC name is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid
PubChem CID171848731
Molecular FormulaC16H15ClF3NO4
Molecular Weight377.75 g/mol
Exact Mass377.06
IUPAC Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C(C)C
InChIInChI=1S/C16H15ClF3NO4/c1-5-13(22)21(15(4,9(2)3)14(23)24)10-6-7-12(11(17)8-10)25-16(18,19)20/h1,6-9H,2-4H3,(H,23,24)
InChIKeyIXEJHEZUFSFJMB-UHFFFAOYSA-N
XLogP3.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid (CID 171848731) is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid?
The InChIKey is IXEJHEZUFSFJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO4/c1-5-13(22)21(15(4,9(2)3)14(23)24)10-6-7-12(11(17)8-10)25-16(18,19)20/h1,6-9H,2-4H3,(H,23,24).
What are the key properties of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid?
2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid has a molecular weight of 377.75 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 171848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).