3,3,3-trifluoroprop-1-en-2-ylbenzene

C9H7F3 — CID 2777817

IUPAC3,3,3-trifluoroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyRQXPGOCXZHCXDG-UHFFFAOYSA-N
MW172.15 g/mol
LogP3.26
Rot. Bonds1

About 3,3,3-trifluoroprop-1-en-2-ylbenzene

3,3,3-trifluoroprop-1-en-2-ylbenzene (PubChem CID 2777817) has the molecular formula C9H7F3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-ylbenzene.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-ylbenzene
PubChem CID2777817
Molecular FormulaC9H7F3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name3,3,3-trifluoroprop-1-en-2-ylbenzene
SMILESC=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-6H,1H2
InChIKeyRQXPGOCXZHCXDG-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-ylbenzene?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-ylbenzene (CID 2777817) is 3,3,3-trifluoroprop-1-en-2-ylbenzene.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-ylbenzene?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-ylbenzene is C=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-ylbenzene?
The InChIKey is RQXPGOCXZHCXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-6H,1H2.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-ylbenzene?
3,3,3-trifluoroprop-1-en-2-ylbenzene has a molecular weight of 172.15 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-en-2-ylbenzene is sourced from PubChem (CID 2777817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).