ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane

C14H21F3 — CID 145463333

IUPACethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane
SMILESC=Cc1ccccc1CC.CC.CC(F)(F)F
InChIInChI=1S/C10H12.C2H3F3.C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-2(3,4)5;1-2/h3,5-8H,1,4H2,2H3;1H3;1-2H3
InChIKeyIPYXNOIYCUBPFU-UHFFFAOYSA-N
MW246.32 g/mol
LogP5.49
Rot. Bonds2

About ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane

ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane (PubChem CID 145463333) has the molecular formula C14H21F3 and a molecular weight of 246.32 g/mol. Its IUPAC name is ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane
PubChem CID145463333
Molecular FormulaC14H21F3
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Nameethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane
SMILESC=Cc1ccccc1CC.CC.CC(F)(F)F
InChIInChI=1S/C10H12.C2H3F3.C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-2(3,4)5;1-2/h3,5-8H,1,4H2,2H3;1H3;1-2H3
InChIKeyIPYXNOIYCUBPFU-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.32
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane?
The IUPAC name of ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane (CID 145463333) is ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane?
The canonical SMILES for ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane is C=Cc1ccccc1CC.CC.CC(F)(F)F.
What is the InChIKey of ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane?
The InChIKey is IPYXNOIYCUBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C2H3F3.C2H6/c1-3-9-7-5-6-8-10(9)4-2;1-2(3,4)5;1-2/h3,5-8H,1,4H2,2H3;1H3;1-2H3.
What are the key properties of ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane?
ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane has a molecular weight of 246.32 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane is sourced from PubChem (CID 145463333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).