2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile

C27H25F2N — CID 22045515

IUPAC2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
SMILESCCCCCCCc1ccc2c(c1)Cc1c-2ccc(-c2ccc(C#N)c(F)c2)c1F
InChIInChI=1S/C27H25F2N/c1-2-3-4-5-6-7-18-8-11-22-21(14-18)15-25-24(22)13-12-23(27(25)29)19-9-10-20(17-30)26(28)16-19/h8-14,16H,2-7,15H2,1H3
InChIKeyDEVGBSYJZGUTJQ-UHFFFAOYSA-N
MW401.50 g/mol
LogP7.59
Rot. Bonds7

About 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile

2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile (PubChem CID 22045515) has the molecular formula C27H25F2N and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
PubChem CID22045515
Molecular FormulaC27H25F2N
Molecular Weight401.50 g/mol
Exact Mass401.20
IUPAC Name2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
SMILESCCCCCCCc1ccc2c(c1)Cc1c-2ccc(-c2ccc(C#N)c(F)c2)c1F
InChIInChI=1S/C27H25F2N/c1-2-3-4-5-6-7-18-8-11-22-21(14-18)15-25-24(22)13-12-23(27(25)29)19-9-10-20(17-30)26(28)16-19/h8-14,16H,2-7,15H2,1H3
InChIKeyDEVGBSYJZGUTJQ-UHFFFAOYSA-N
XLogP7.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 57.59
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

2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139884200
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
2-(4-cyano-3-fluorophenyl)-4-heptylbenzoate
CID 46864037
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
1,3-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9H-fluorene
CID 139883768
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile (CID 22045515) is 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile is CCCCCCCc1ccc2c(c1)Cc1c-2ccc(-c2ccc(C#N)c(F)c2)c1F.
What is the InChIKey of 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile?
The InChIKey is DEVGBSYJZGUTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N/c1-2-3-4-5-6-7-18-8-11-22-21(14-18)15-25-24(22)13-12-23(27(25)29)19-9-10-20(17-30)26(28)16-19/h8-14,16H,2-7,15H2,1H3.
What are the key properties of 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile?
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile has a molecular weight of 401.50 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile is sourced from PubChem (CID 22045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).