4-fluoro-3-methylbenzonitrile

C8H6FN — CID 2779180

IUPAC4-fluoro-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1F
InChIInChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
InChIKeyZMEAHKIIWJDJFT-UHFFFAOYSA-N
MW135.14 g/mol
LogP2.01
Rot. Bonds

About 4-fluoro-3-methylbenzonitrile

4-fluoro-3-methylbenzonitrile (PubChem CID 2779180) has the molecular formula C8H6FN and a molecular weight of 135.14 g/mol. Its IUPAC name is 4-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-3-methylbenzonitrile
PubChem CID2779180
Molecular FormulaC8H6FN
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Name4-fluoro-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1F
InChIInChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
InChIKeyZMEAHKIIWJDJFT-UHFFFAOYSA-N
XLogP2.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
CID 44632069
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
CID 172914863
4-amino-3-methylbenzonitrile
CID 7010316
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
CID 82115047
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
CID 167103476
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
4-cyano-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813559
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907
N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
CID 58653870

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-fluoro-3-methylbenzonitrile (CID 2779180) is 4-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-fluoro-3-methylbenzonitrile is Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-methylbenzonitrile?
The InChIKey is ZMEAHKIIWJDJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3.
What are the key properties of 4-fluoro-3-methylbenzonitrile?
4-fluoro-3-methylbenzonitrile has a molecular weight of 135.14 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 2779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).