5-(1,1,1-trifluorobutan-2-yl)-4H-indene

C13H13F3 — CID 162544424

IUPAC5-(1,1,1-trifluorobutan-2-yl)-4H-indene
SMILESCCC(C1=CC=C2C=CC=C2C1)C(F)(F)F
InChIInChI=1S/C13H13F3/c1-2-12(13(14,15)16)11-7-6-9-4-3-5-10(9)8-11/h3-7,12H,2,8H2,1H3
InChIKeyLAIBSCXCZRVBQI-UHFFFAOYSA-N
MW226.24 g/mol
LogP4.33
Rot. Bonds2

About 5-(1,1,1-trifluorobutan-2-yl)-4H-indene

5-(1,1,1-trifluorobutan-2-yl)-4H-indene (PubChem CID 162544424) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-(1,1,1-trifluorobutan-2-yl)-4H-indene.

Molecular Properties

Compound Name5-(1,1,1-trifluorobutan-2-yl)-4H-indene
PubChem CID162544424
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name5-(1,1,1-trifluorobutan-2-yl)-4H-indene
SMILESCCC(C1=CC=C2C=CC=C2C1)C(F)(F)F
InChIInChI=1S/C13H13F3/c1-2-12(13(14,15)16)11-7-6-9-4-3-5-10(9)8-11/h3-7,12H,2,8H2,1H3
InChIKeyLAIBSCXCZRVBQI-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluorobutan-2-yl)-4H-indene?
The IUPAC name of 5-(1,1,1-trifluorobutan-2-yl)-4H-indene (CID 162544424) is 5-(1,1,1-trifluorobutan-2-yl)-4H-indene.
What is the SMILES notation for 5-(1,1,1-trifluorobutan-2-yl)-4H-indene?
The canonical SMILES for 5-(1,1,1-trifluorobutan-2-yl)-4H-indene is CCC(C1=CC=C2C=CC=C2C1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluorobutan-2-yl)-4H-indene?
The InChIKey is LAIBSCXCZRVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3/c1-2-12(13(14,15)16)11-7-6-9-4-3-5-10(9)8-11/h3-7,12H,2,8H2,1H3.
What are the key properties of 5-(1,1,1-trifluorobutan-2-yl)-4H-indene?
5-(1,1,1-trifluorobutan-2-yl)-4H-indene has a molecular weight of 226.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluorobutan-2-yl)-4H-indene is sourced from PubChem (CID 162544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).