5-butyl-5-(trifluoromethyl)furan-2-one

C9H11F3O2 — CID 72697428

IUPAC5-butyl-5-(trifluoromethyl)furan-2-one
SMILESCCCCC1(C(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C9H11F3O2/c1-2-3-5-8(9(10,11)12)6-4-7(13)14-8/h4,6H,2-3,5H2,1H3
InChIKeyKTMDXKVWZXLCPZ-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.59
Rot. Bonds3

About 5-butyl-5-(trifluoromethyl)furan-2-one

5-butyl-5-(trifluoromethyl)furan-2-one (PubChem CID 72697428) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-butyl-5-(trifluoromethyl)furan-2-one.

Molecular Properties

Compound Name5-butyl-5-(trifluoromethyl)furan-2-one
PubChem CID72697428
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name5-butyl-5-(trifluoromethyl)furan-2-one
SMILESCCCCC1(C(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C9H11F3O2/c1-2-3-5-8(9(10,11)12)6-4-7(13)14-8/h4,6H,2-3,5H2,1H3
InChIKeyKTMDXKVWZXLCPZ-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-(trifluoromethyl)furan-2-one?
The IUPAC name of 5-butyl-5-(trifluoromethyl)furan-2-one (CID 72697428) is 5-butyl-5-(trifluoromethyl)furan-2-one.
What is the SMILES notation for 5-butyl-5-(trifluoromethyl)furan-2-one?
The canonical SMILES for 5-butyl-5-(trifluoromethyl)furan-2-one is CCCCC1(C(F)(F)F)C=CC(=O)O1.
What is the InChIKey of 5-butyl-5-(trifluoromethyl)furan-2-one?
The InChIKey is KTMDXKVWZXLCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-2-3-5-8(9(10,11)12)6-4-7(13)14-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-butyl-5-(trifluoromethyl)furan-2-one?
5-butyl-5-(trifluoromethyl)furan-2-one has a molecular weight of 208.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-(trifluoromethyl)furan-2-one is sourced from PubChem (CID 72697428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).