4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

C20H17FN2 — CID 154199883

IUPAC4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCc1cn(Cc2ccc(F)cc2)c(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H17FN2/c1-14-12-23(13-17-5-9-19(21)10-6-17)15(2)20(14)18-7-3-16(11-22)4-8-18/h3-10,12H,13H2,1-2H3
InChIKeyKYVILVXSRNHRSC-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.83
Rot. Bonds3

About 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (PubChem CID 154199883) has the molecular formula C20H17FN2 and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
PubChem CID154199883
Molecular FormulaC20H17FN2
Molecular Weight304.37 g/mol
Exact Mass304.14
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCc1cn(Cc2ccc(F)cc2)c(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H17FN2/c1-14-12-23(13-17-5-9-19(21)10-6-17)15(2)20(14)18-7-3-16(11-22)4-8-18/h3-10,12H,13H2,1-2H3
InChIKeyKYVILVXSRNHRSC-UHFFFAOYSA-N
XLogP4.83
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154190510
4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 23030354
4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
CID 24965029
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561404
tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
CID 10499081
7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
CID 123968185
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142076

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (CID 154199883) is 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is Cc1cn(Cc2ccc(F)cc2)c(C)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The InChIKey is KYVILVXSRNHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2/c1-14-12-23(13-17-5-9-19(21)10-6-17)15(2)20(14)18-7-3-16(11-22)4-8-18/h3-10,12H,13H2,1-2H3.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile has a molecular weight of 304.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is sourced from PubChem (CID 154199883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).