4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile

C25H20FN — CID 139884069

IUPAC4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCCCc1ccc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc32)c1
InChIInChI=1S/C25H20FN/c1-2-3-4-17-5-11-23-20(13-17)7-8-21-14-18(10-12-24(21)23)19-6-9-22(16-27)25(26)15-19/h5-15H,2-4H2,1H3
InChIKeyIHSPVFILIQBBTL-UHFFFAOYSA-N
MW353.44 g/mol
LogP7.01
Rot. Bonds4

About 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile

4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile (PubChem CID 139884069) has the molecular formula C25H20FN and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
PubChem CID139884069
Molecular FormulaC25H20FN
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Name4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCCCc1ccc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc32)c1
InChIInChI=1S/C25H20FN/c1-2-3-4-17-5-11-23-20(13-17)7-8-21-14-18(10-12-24(21)23)19-6-9-22(16-27)25(26)15-19/h5-15H,2-4H2,1H3
InChIKeyIHSPVFILIQBBTL-UHFFFAOYSA-N
XLogP7.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
CID 22044943
2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139873527
2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
CID 22044556
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994

Frequently Asked Questions

What is the IUPAC name of 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile (CID 139884069) is 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile is CCCCc1ccc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc32)c1.
What is the InChIKey of 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile?
The InChIKey is IHSPVFILIQBBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN/c1-2-3-4-17-5-11-23-20(13-17)7-8-21-14-18(10-12-24(21)23)19-6-9-22(16-27)25(26)15-19/h5-15H,2-4H2,1H3.
What are the key properties of 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile?
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile has a molecular weight of 353.44 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 139884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).