benzene;1,1,1-trifluoroethane

C8H9F3 — CID 91299000

IUPACbenzene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2H3F3/c1-2-4-6-5-3-1;1-2(3,4)5/h1-6H;1H3
InChIKeyKGKXXRSNQZLECW-UHFFFAOYSA-N
MW162.15 g/mol
LogP3.26
Rot. Bonds

About benzene;1,1,1-trifluoroethane

benzene;1,1,1-trifluoroethane (PubChem CID 91299000) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is benzene;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebenzene;1,1,1-trifluoroethane
PubChem CID91299000
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Namebenzene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2H3F3/c1-2-4-6-5-3-1;1-2(3,4)5/h1-6H;1H3
InChIKeyKGKXXRSNQZLECW-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of benzene;1,1,1-trifluoroethane?
The IUPAC name of benzene;1,1,1-trifluoroethane (CID 91299000) is benzene;1,1,1-trifluoroethane.
What is the SMILES notation for benzene;1,1,1-trifluoroethane?
The canonical SMILES for benzene;1,1,1-trifluoroethane is CC(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;1,1,1-trifluoroethane?
The InChIKey is KGKXXRSNQZLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H3F3/c1-2-4-6-5-3-1;1-2(3,4)5/h1-6H;1H3.
What are the key properties of benzene;1,1,1-trifluoroethane?
benzene;1,1,1-trifluoroethane has a molecular weight of 162.15 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1,1-trifluoroethane is sourced from PubChem (CID 91299000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).