5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile

C17H16FN — CID 166549498

IUPAC5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1ccc(-c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C17H16FN/c1-12(2)9-13-3-5-14(6-4-13)17-8-7-16(18)10-15(17)11-19/h3-8,10,12H,9H2,1-2H3
InChIKeyDWQBMOHXZABCMH-UHFFFAOYSA-N
MW253.32 g/mol
LogP4.56
Rot. Bonds3

About 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile

5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile (PubChem CID 166549498) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile
PubChem CID166549498
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC Name5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1ccc(-c2ccc(F)cc2C#N)cc1
InChIInChI=1S/C17H16FN/c1-12(2)9-13-3-5-14(6-4-13)17-8-7-16(18)10-15(17)11-19/h3-8,10,12H,9H2,1-2H3
InChIKeyDWQBMOHXZABCMH-UHFFFAOYSA-N
XLogP4.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881
4-fluoro-2-[4-(hydroxymethyl)phenyl]benzonitrile
CID 67529524
6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63896816
5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
CID 139840124
5-(2-methylpropyl)-2-propan-2-ylbenzonitrile
CID 166962832
2,5-difluoro-4-[4-(2-methylpropyl)phenyl]aniline
CID 107616154
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
1-[3-fluoro-5-[4-(2-methylpropyl)phenyl]phenyl]-N-methylmethanamine
CID 172652256
(2,4-difluorophenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 61100850
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile (CID 166549498) is 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile is CC(C)Cc1ccc(-c2ccc(F)cc2C#N)cc1.
What is the InChIKey of 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile?
The InChIKey is DWQBMOHXZABCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c1-12(2)9-13-3-5-14(6-4-13)17-8-7-16(18)10-15(17)11-19/h3-8,10,12H,9H2,1-2H3.
What are the key properties of 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile?
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile has a molecular weight of 253.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile is sourced from PubChem (CID 166549498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).