4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile

C26H22F3N — CID 22044625

IUPAC4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
SMILESCCCCCCc1c(F)cc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C26H22F3N/c1-2-3-4-5-6-21-25(28)14-22-20-10-9-16(11-19(20)12-23(22)26(21)29)17-7-8-18(15-30)24(27)13-17/h7-11,13-14H,2-6,12H2,1H3
InChIKeyBEBYXFNFCLWRCQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP7.34
Rot. Bonds6

About 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile

4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile (PubChem CID 22044625) has the molecular formula C26H22F3N and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
PubChem CID22044625
Molecular FormulaC26H22F3N
Molecular Weight405.46 g/mol
Exact Mass405.17
IUPAC Name4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
SMILESCCCCCCc1c(F)cc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C26H22F3N/c1-2-3-4-5-6-21-25(28)14-22-20-10-9-16(11-19(20)12-23(22)26(21)29)17-7-8-18(15-30)24(27)13-17/h7-11,13-14H,2-6,12H2,1H3
InChIKeyBEBYXFNFCLWRCQ-UHFFFAOYSA-N
XLogP7.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 57.34
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-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22045048
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
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
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
1,3-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9H-fluorene
CID 139883768
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile (CID 22044625) is 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile is CCCCCCc1c(F)cc2c(c1F)Cc1cc(-c3ccc(C#N)c(F)c3)ccc1-2.
What is the InChIKey of 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile?
The InChIKey is BEBYXFNFCLWRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N/c1-2-3-4-5-6-21-25(28)14-22-20-10-9-16(11-19(20)12-23(22)26(21)29)17-7-8-18(15-30)24(27)13-17/h7-11,13-14H,2-6,12H2,1H3.
What are the key properties of 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile?
4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile has a molecular weight of 405.46 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 22044625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).