2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile

C12H14FN — CID 155973458

IUPAC2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc(CC#N)c(F)c1
InChIInChI=1S/C12H14FN/c1-9(2)7-10-3-4-11(5-6-14)12(13)8-10/h3-4,8-9H,5,7H2,1-2H3
InChIKeyZUWGWDBOUNUZTM-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile

2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile (PubChem CID 155973458) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile
PubChem CID155973458
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc(CC#N)c(F)c1
InChIInChI=1S/C12H14FN/c1-9(2)7-10-3-4-11(5-6-14)12(13)8-10/h3-4,8-9H,5,7H2,1-2H3
InChIKeyZUWGWDBOUNUZTM-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
[2-fluoro-4-(2-methylpropyl)phenyl]methanamine
CID 63887126
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
2-fluoro-N-methyl-4-(2-methylpropyl)-N-propan-2-ylaniline
CID 155088151
ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
CID 145128003
2-fluoro-4-(2-methylpropyl)-1-[2-[3-(2,3,3-trimethylbutyl)phenyl]propyl]benzene
CID 167041831
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
2-[4-(3-chloro-4-fluorophenyl)-2-fluorophenyl]acetonitrile
CID 175670145
2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
CID 169455542
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile (CID 155973458) is 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile is CC(C)Cc1ccc(CC#N)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile?
The InChIKey is ZUWGWDBOUNUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-9(2)7-10-3-4-11(5-6-14)12(13)8-10/h3-4,8-9H,5,7H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile?
2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile has a molecular weight of 191.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-methylpropyl)phenyl]acetonitrile is sourced from PubChem (CID 155973458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).