(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate

C21H23F3O2 — CID 59331050

IUPAC(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCC1)C(F)(F)F
InChIInChI=1S/C21H23F3O2/c1-3-19(2,21(22,23)24)18(25)26-20(13-6-7-14-20)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,3,6-7,13-14H2,1-2H3
InChIKeyDQZIOONYZKSMGF-UHFFFAOYSA-N
MW364.41 g/mol
LogP6.13
Rot. Bonds4

About (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate

(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59331050) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59331050
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCC1)C(F)(F)F
InChIInChI=1S/C21H23F3O2/c1-3-19(2,21(22,23)24)18(25)26-20(13-6-7-14-20)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,3,6-7,13-14H2,1-2H3
InChIKeyDQZIOONYZKSMGF-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 59331050) is (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCC1)C(F)(F)F.
What is the InChIKey of (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is DQZIOONYZKSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2/c1-3-19(2,21(22,23)24)18(25)26-20(13-6-7-14-20)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,3,6-7,13-14H2,1-2H3.
What are the key properties of (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 364.41 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59331050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).