1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid

C22H25ClF3NO4 — CID 171849069

IUPAC1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C22H25ClF3NO4/c1-7-16(28)27(14-8-13(2)17(15(23)9-14)31-22(24,25)26)21(18(29)30)11-19(3,4)10-20(5,6)12-21/h1,8-9H,10-12H2,2-6H3,(H,29,30)
InChIKeyFKOHEFDTSOBBEE-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.57
Rot. Bonds4

About 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid

1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid (PubChem CID 171849069) has the molecular formula C22H25ClF3NO4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
PubChem CID171849069
Molecular FormulaC22H25ClF3NO4
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C22H25ClF3NO4/c1-7-16(28)27(14-8-13(2)17(15(23)9-14)31-22(24,25)26)21(18(29)30)11-19(3,4)10-20(5,6)12-21/h1,8-9H,10-12H2,2-6H3,(H,29,30)
InChIKeyFKOHEFDTSOBBEE-UHFFFAOYSA-N
XLogP5.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.57
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-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid (CID 171849069) is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The InChIKey is FKOHEFDTSOBBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4/c1-7-16(28)27(14-8-13(2)17(15(23)9-14)31-22(24,25)26)21(18(29)30)11-19(3,4)10-20(5,6)12-21/h1,8-9H,10-12H2,2-6H3,(H,29,30).
What are the key properties of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid has a molecular weight of 459.89 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171849069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).