ethane;2-(5-fluoro-2-methylphenyl)acetonitrile

C11H14FN — CID 177006757

IUPACethane;2-(5-fluoro-2-methylphenyl)acetonitrile
SMILESCC.Cc1ccc(F)cc1CC#N
InChIInChI=1S/C9H8FN.C2H6/c1-7-2-3-9(10)6-8(7)4-5-11;1-2/h2-3,6H,4H2,1H3;1-2H3
InChIKeyYUZMSFQAXSTIGE-UHFFFAOYSA-N
MW179.24 g/mol
LogP3.23
Rot. Bonds1

About ethane;2-(5-fluoro-2-methylphenyl)acetonitrile

ethane;2-(5-fluoro-2-methylphenyl)acetonitrile (PubChem CID 177006757) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is ethane;2-(5-fluoro-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(5-fluoro-2-methylphenyl)acetonitrile
PubChem CID177006757
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Nameethane;2-(5-fluoro-2-methylphenyl)acetonitrile
SMILESCC.Cc1ccc(F)cc1CC#N
InChIInChI=1S/C9H8FN.C2H6/c1-7-2-3-9(10)6-8(7)4-5-11;1-2/h2-3,6H,4H2,1H3;1-2H3
InChIKeyYUZMSFQAXSTIGE-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-(2-tert-butyl-5-fluorophenyl)acetonitrile
CID 59139819
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-[5-fluoro-2-(methoxymethoxy)phenyl]acetonitrile
CID 67282069
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
CID 171020418
2-(5-fluoro-2-phenylphenyl)acetonitrile
CID 46314808
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
N-fluoro-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 142839672

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-fluoro-2-methylphenyl)acetonitrile?
The IUPAC name of ethane;2-(5-fluoro-2-methylphenyl)acetonitrile (CID 177006757) is ethane;2-(5-fluoro-2-methylphenyl)acetonitrile.
What is the SMILES notation for ethane;2-(5-fluoro-2-methylphenyl)acetonitrile?
The canonical SMILES for ethane;2-(5-fluoro-2-methylphenyl)acetonitrile is CC.Cc1ccc(F)cc1CC#N.
What is the InChIKey of ethane;2-(5-fluoro-2-methylphenyl)acetonitrile?
The InChIKey is YUZMSFQAXSTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN.C2H6/c1-7-2-3-9(10)6-8(7)4-5-11;1-2/h2-3,6H,4H2,1H3;1-2H3.
What are the key properties of ethane;2-(5-fluoro-2-methylphenyl)acetonitrile?
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile has a molecular weight of 179.24 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-fluoro-2-methylphenyl)acetonitrile is sourced from PubChem (CID 177006757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).