5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile

C13H16FN — CID 171515760

IUPAC5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCCc1cc(C#N)c(F)cc1CC(C)C
InChIInChI=1S/C13H16FN/c1-4-10-6-12(8-15)13(14)7-11(10)5-9(2)3/h6-7,9H,4-5H2,1-3H3
InChIKeyOWGCNHJAVGBTSP-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.46
Rot. Bonds3

About 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile

5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171515760) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171515760
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCCc1cc(C#N)c(F)cc1CC(C)C
InChIInChI=1S/C13H16FN/c1-4-10-6-12(8-15)13(14)7-11(10)5-9(2)3/h6-7,9H,4-5H2,1-3H3
InChIKeyOWGCNHJAVGBTSP-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
CID 171820433
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 165448369
2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
2-amino-4,5-diethylbenzonitrile
CID 91354331
1-ethyl-2,3,5-trifluoro-4-(2-methylpropyl)benzene
CID 139904745
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
CID 10784472

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile (CID 171515760) is 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile is CCc1cc(C#N)c(F)cc1CC(C)C.
What is the InChIKey of 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is OWGCNHJAVGBTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-4-10-6-12(8-15)13(14)7-11(10)5-9(2)3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile?
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 205.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171515760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).