(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate

C18H23F3O2 — CID 59330985

IUPAC(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCC1(OC(=O)C(C)(CC)C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C18H23F3O2/c1-4-11-17(12-10-13-8-6-7-9-14(13)17)23-15(22)16(3,5-2)18(19,20)21/h6-9H,4-5,10-12H2,1-3H3
InChIKeyXAVUUDYPFJIBMX-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.15
Rot. Bonds5

About (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate

(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59330985) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59330985
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCC1(OC(=O)C(C)(CC)C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C18H23F3O2/c1-4-11-17(12-10-13-8-6-7-9-14(13)17)23-15(22)16(3,5-2)18(19,20)21/h6-9H,4-5,10-12H2,1-3H3
InChIKeyXAVUUDYPFJIBMX-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate (CID 59330985) is (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate is CCCC1(OC(=O)C(C)(CC)C(F)(F)F)CCc2ccccc21.
What is the InChIKey of (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is XAVUUDYPFJIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-4-11-17(12-10-13-8-6-7-9-14(13)17)23-15(22)16(3,5-2)18(19,20)21/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate?
(1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 328.37 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyl-2,3-dihydroinden-1-yl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59330985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).