3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid

C16H13ClF3NO5 — CID 171848696

IUPAC3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCOC1
InChIInChI=1S/C16H13ClF3NO5/c1-2-13(22)21(15(14(23)24)6-3-7-25-9-15)10-4-5-12(11(17)8-10)26-16(18,19)20/h1,4-5,8H,3,6-7,9H2,(H,23,24)
InChIKeyKUNPTDCCQXKFKA-UHFFFAOYSA-N
MW391.73 g/mol
LogP2.84
Rot. Bonds4

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

3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid (PubChem CID 171848696) has the molecular formula C16H13ClF3NO5 and a molecular weight of 391.73 g/mol. Its IUPAC name is 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
PubChem CID171848696
Molecular FormulaC16H13ClF3NO5
Molecular Weight391.73 g/mol
Exact Mass391.04
IUPAC Name3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCOC1
InChIInChI=1S/C16H13ClF3NO5/c1-2-13(22)21(15(14(23)24)6-3-7-25-9-15)10-4-5-12(11(17)8-10)26-16(18,19)20/h1,4-5,8H,3,6-7,9H2,(H,23,24)
InChIKeyKUNPTDCCQXKFKA-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid?
The IUPAC name of 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid (CID 171848696) is 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid?
The canonical SMILES for 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid?
The InChIKey is KUNPTDCCQXKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO5/c1-2-13(22)21(15(14(23)24)6-3-7-25-9-15)10-4-5-12(11(17)8-10)26-16(18,19)20/h1,4-5,8H,3,6-7,9H2,(H,23,24).
What are the key properties of 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid?
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid has a molecular weight of 391.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid is sourced from PubChem (CID 171848696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).