2-(2-tert-butyl-5-fluorophenyl)acetonitrile

C12H14FN — CID 59139819

IUPAC2-(2-tert-butyl-5-fluorophenyl)acetonitrile
SMILESCC(C)(C)c1ccc(F)cc1CC#N
InChIInChI=1S/C12H14FN/c1-12(2,3)11-5-4-10(13)8-9(11)6-7-14/h4-5,8H,6H2,1-3H3
InChIKeyCJLMDIFFLFALSM-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.19
Rot. Bonds1

About 2-(2-tert-butyl-5-fluorophenyl)acetonitrile

2-(2-tert-butyl-5-fluorophenyl)acetonitrile (PubChem CID 59139819) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-5-fluorophenyl)acetonitrile
PubChem CID59139819
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name2-(2-tert-butyl-5-fluorophenyl)acetonitrile
SMILESCC(C)(C)c1ccc(F)cc1CC#N
InChIInChI=1S/C12H14FN/c1-12(2,3)11-5-4-10(13)8-9(11)6-7-14/h4-5,8H,6H2,1-3H3
InChIKeyCJLMDIFFLFALSM-UHFFFAOYSA-N
XLogP3.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
2-[5-fluoro-2-(methoxymethoxy)phenyl]acetonitrile
CID 67282069
2-(5-fluoro-2-phenylphenyl)acetonitrile
CID 46314808
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992
3-(2-tert-butyl-5-fluorophenyl)-N,N-diethylpropan-1-amine
CID 58048830
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]acetonitrile
CID 115111000
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[5-fluoro-2-[2-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 118822081

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-fluorophenyl)acetonitrile?
The IUPAC name of 2-(2-tert-butyl-5-fluorophenyl)acetonitrile (CID 59139819) is 2-(2-tert-butyl-5-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(2-tert-butyl-5-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(2-tert-butyl-5-fluorophenyl)acetonitrile is CC(C)(C)c1ccc(F)cc1CC#N.
What is the InChIKey of 2-(2-tert-butyl-5-fluorophenyl)acetonitrile?
The InChIKey is CJLMDIFFLFALSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-12(2,3)11-5-4-10(13)8-9(11)6-7-14/h4-5,8H,6H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-5-fluorophenyl)acetonitrile?
2-(2-tert-butyl-5-fluorophenyl)acetonitrile has a molecular weight of 191.25 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-fluorophenyl)acetonitrile is sourced from PubChem (CID 59139819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).