5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile

C18H20FN3 — CID 21270880

IUPAC5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
SMILESCCCCCCCc1ccc(-c2cnc(C#N)nc2)cc1F
InChIInChI=1S/C18H20FN3/c1-2-3-4-5-6-7-14-8-9-15(10-17(14)19)16-12-21-18(11-20)22-13-16/h8-10,12-13H,2-7H2,1H3
InChIKeyQZDUMVVIEJTNBZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.67
Rot. Bonds7

About 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile

5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile (PubChem CID 21270880) has the molecular formula C18H20FN3 and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
PubChem CID21270880
Molecular FormulaC18H20FN3
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
SMILESCCCCCCCc1ccc(-c2cnc(C#N)nc2)cc1F
InChIInChI=1S/C18H20FN3/c1-2-3-4-5-6-7-14-8-9-15(10-17(14)19)16-12-21-18(11-20)22-13-16/h8-10,12-13H,2-7H2,1H3
InChIKeyQZDUMVVIEJTNBZ-UHFFFAOYSA-N
XLogP4.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
5-[4-(3-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765518
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
5-decyl-2-[3-fluoro-4-(5-fluorohexyl)phenyl]pyrimidine
CID 21197056
2-(4-decyl-3-fluorophenyl)-5-(6-fluoroheptyl)pyrimidine
CID 22370325
2,4-difluoro-1-pentylbenzene
CID 20770613

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile (CID 21270880) is 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile is CCCCCCCc1ccc(-c2cnc(C#N)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile?
The InChIKey is QZDUMVVIEJTNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3/c1-2-3-4-5-6-7-14-8-9-15(10-17(14)19)16-12-21-18(11-20)22-13-16/h8-10,12-13H,2-7H2,1H3.
What are the key properties of 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile?
5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile has a molecular weight of 297.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 21270880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).