1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid

C19H19ClF3NO4 — CID 171848728

IUPAC1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H19ClF3NO4/c1-3-16(25)24(18(17(26)27)8-4-5-12(2)10-18)13-6-7-15(14(20)9-13)28-11-19(21,22)23/h1,6-7,9,12H,4-5,8,10-11H2,2H3,(H,26,27)
InChIKeyWTQPGXOLNYFKBB-UHFFFAOYSA-N
MW417.81 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid

1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 171848728) has the molecular formula C19H19ClF3NO4 and a molecular weight of 417.81 g/mol. Its IUPAC name is 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID171848728
Molecular FormulaC19H19ClF3NO4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC Name1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H19ClF3NO4/c1-3-16(25)24(18(17(26)27)8-4-5-12(2)10-18)13-6-7-15(14(20)9-13)28-11-19(21,22)23/h1,6-7,9,12H,4-5,8,10-11H2,2H3,(H,26,27)
InChIKeyWTQPGXOLNYFKBB-UHFFFAOYSA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 54.28
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 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid (CID 171848728) is 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid is C#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is WTQPGXOLNYFKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4/c1-3-16(25)24(18(17(26)27)8-4-5-12(2)10-18)13-6-7-15(14(20)9-13)28-11-19(21,22)23/h1,6-7,9,12H,4-5,8,10-11H2,2H3,(H,26,27).
What are the key properties of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 417.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).