4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one

C14H15F3O — CID 57311955

IUPAC4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCCCCc1c(C(F)(F)F)ccc2c1CCC2=O
InChIInChI=1S/C14H15F3O/c1-2-3-4-10-9-6-8-13(18)11(9)5-7-12(10)14(15,16)17/h5,7H,2-4,6,8H2,1H3
InChIKeyGVPTYWKKCWGOGJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.18
Rot. Bonds3

About 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one

4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 57311955) has the molecular formula C14H15F3O and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID57311955
Molecular FormulaC14H15F3O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCCCCc1c(C(F)(F)F)ccc2c1CCC2=O
InChIInChI=1S/C14H15F3O/c1-2-3-4-10-9-6-8-13(18)11(9)5-7-12(10)14(15,16)17/h5,7H,2-4,6,8H2,1H3
InChIKeyGVPTYWKKCWGOGJ-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 57311955) is 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one is CCCCc1c(C(F)(F)F)ccc2c1CCC2=O.
What is the InChIKey of 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is GVPTYWKKCWGOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O/c1-2-3-4-10-9-6-8-13(18)11(9)5-7-12(10)14(15,16)17/h5,7H,2-4,6,8H2,1H3.
What are the key properties of 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one?
4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 256.27 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 57311955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).