acetonitrile;1,3-difluoro-5-methylbenzene

C9H9F2N — CID 142843655

IUPACacetonitrile;1,3-difluoro-5-methylbenzene
SMILESCC#N.Cc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2.C2H3N/c1-5-2-6(8)4-7(9)3-5;1-2-3/h2-4H,1H3;1H3
InChIKeySCXFWOHBOSOTGV-UHFFFAOYSA-N
MW169.17 g/mol
LogP2.80
Rot. Bonds

About acetonitrile;1,3-difluoro-5-methylbenzene

acetonitrile;1,3-difluoro-5-methylbenzene (PubChem CID 142843655) has the molecular formula C9H9F2N and a molecular weight of 169.17 g/mol. Its IUPAC name is acetonitrile;1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Nameacetonitrile;1,3-difluoro-5-methylbenzene
PubChem CID142843655
Molecular FormulaC9H9F2N
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Nameacetonitrile;1,3-difluoro-5-methylbenzene
SMILESCC#N.Cc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2.C2H3N/c1-5-2-6(8)4-7(9)3-5;1-2-3/h2-4H,1H3;1H3
InChIKeySCXFWOHBOSOTGV-UHFFFAOYSA-N
XLogP2.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3-difluoro-5-methylbenzene?
The IUPAC name of acetonitrile;1,3-difluoro-5-methylbenzene (CID 142843655) is acetonitrile;1,3-difluoro-5-methylbenzene.
What is the SMILES notation for acetonitrile;1,3-difluoro-5-methylbenzene?
The canonical SMILES for acetonitrile;1,3-difluoro-5-methylbenzene is CC#N.Cc1cc(F)cc(F)c1.
What is the InChIKey of acetonitrile;1,3-difluoro-5-methylbenzene?
The InChIKey is SCXFWOHBOSOTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2.C2H3N/c1-5-2-6(8)4-7(9)3-5;1-2-3/h2-4H,1H3;1H3.
What are the key properties of acetonitrile;1,3-difluoro-5-methylbenzene?
acetonitrile;1,3-difluoro-5-methylbenzene has a molecular weight of 169.17 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 142843655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).