2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile

C26H23F2N — CID 22045088

IUPAC2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
SMILESCCCCCCc1ccc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C26H23F2N/c1-2-3-4-5-6-17-9-12-23-22-11-10-18(13-21(22)14-24(23)26(17)28)19-7-8-20(16-29)25(27)15-19/h7-13,15H,2-6,14H2,1H3
InChIKeyMEZSNKFEYYUBGD-UHFFFAOYSA-N
MW387.47 g/mol
LogP7.20
Rot. Bonds6

About 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile

2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile (PubChem CID 22045088) has the molecular formula C26H23F2N and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
PubChem CID22045088
Molecular FormulaC26H23F2N
Molecular Weight387.47 g/mol
Exact Mass387.18
IUPAC Name2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
SMILESCCCCCCc1ccc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C26H23F2N/c1-2-3-4-5-6-17-9-12-23-22-11-10-18(13-21(22)14-24(23)26(17)28)19-7-8-20(16-29)25(27)15-19/h7-13,15H,2-6,14H2,1H3
InChIKeyMEZSNKFEYYUBGD-UHFFFAOYSA-N
XLogP7.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045054
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22045048
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
4-(8-fluoro-7-propyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045613
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile (CID 22045088) is 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile is CCCCCCc1ccc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2.
What is the InChIKey of 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile?
The InChIKey is MEZSNKFEYYUBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N/c1-2-3-4-5-6-17-9-12-23-22-11-10-18(13-21(22)14-24(23)26(17)28)19-7-8-20(16-29)25(27)15-19/h7-13,15H,2-6,14H2,1H3.
What are the key properties of 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile?
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile has a molecular weight of 387.47 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile is sourced from PubChem (CID 22045088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).