acetonitrile;benzene;ethane;1,1,1-trifluoroethane

C12H18F3N — CID 90885127

IUPACacetonitrile;benzene;ethane;1,1,1-trifluoroethane
SMILESCC.CC#N.CC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2H3F3.C2H3N.C2H6/c1-2-4-6-5-3-1;1-2(3,4)5;1-2-3;1-2/h1-6H;1H3;1H3;1-2H3
InChIKeyPDLQTUPUNKFYFL-UHFFFAOYSA-N
MW233.28 g/mol
LogP4.81
Rot. Bonds

About acetonitrile;benzene;ethane;1,1,1-trifluoroethane

acetonitrile;benzene;ethane;1,1,1-trifluoroethane (PubChem CID 90885127) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is acetonitrile;benzene;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameacetonitrile;benzene;ethane;1,1,1-trifluoroethane
PubChem CID90885127
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nameacetonitrile;benzene;ethane;1,1,1-trifluoroethane
SMILESCC.CC#N.CC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2H3F3.C2H3N.C2H6/c1-2-4-6-5-3-1;1-2(3,4)5;1-2-3;1-2/h1-6H;1H3;1H3;1-2H3
InChIKeyPDLQTUPUNKFYFL-UHFFFAOYSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene;ethane;1,1,1-trifluoroethane?
The IUPAC name of acetonitrile;benzene;ethane;1,1,1-trifluoroethane (CID 90885127) is acetonitrile;benzene;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for acetonitrile;benzene;ethane;1,1,1-trifluoroethane?
The canonical SMILES for acetonitrile;benzene;ethane;1,1,1-trifluoroethane is CC.CC#N.CC(F)(F)F.c1ccccc1.
What is the InChIKey of acetonitrile;benzene;ethane;1,1,1-trifluoroethane?
The InChIKey is PDLQTUPUNKFYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H3F3.C2H3N.C2H6/c1-2-4-6-5-3-1;1-2(3,4)5;1-2-3;1-2/h1-6H;1H3;1H3;1-2H3.
What are the key properties of acetonitrile;benzene;ethane;1,1,1-trifluoroethane?
acetonitrile;benzene;ethane;1,1,1-trifluoroethane has a molecular weight of 233.28 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 90885127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).