2-(4-fluorophenyl)-1-hexadecylbenzimidazole

C29H41FN2 — CID 19243176

IUPAC2-(4-fluorophenyl)-1-hexadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C29H41FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-32-28-19-16-15-18-27(28)31-29(32)25-20-22-26(30)23-21-25/h15-16,18-23H,2-14,17,24H2,1H3
InChIKeyIXDNHIJOFFLQRQ-UHFFFAOYSA-N
MW436.66 g/mol
LogP9.32
Rot. Bonds16

About 2-(4-fluorophenyl)-1-hexadecylbenzimidazole

2-(4-fluorophenyl)-1-hexadecylbenzimidazole (PubChem CID 19243176) has the molecular formula C29H41FN2 and a molecular weight of 436.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-hexadecylbenzimidazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-hexadecylbenzimidazole
PubChem CID19243176
Molecular FormulaC29H41FN2
Molecular Weight436.66 g/mol
Exact Mass436.33
IUPAC Name2-(4-fluorophenyl)-1-hexadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C29H41FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-32-28-19-16-15-18-27(28)31-29(32)25-20-22-26(30)23-21-25/h15-16,18-23H,2-14,17,24H2,1H3
InChIKeyIXDNHIJOFFLQRQ-UHFFFAOYSA-N
XLogP9.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole
CID 19243167
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-hexadecylbenzimidazole?
The IUPAC name of 2-(4-fluorophenyl)-1-hexadecylbenzimidazole (CID 19243176) is 2-(4-fluorophenyl)-1-hexadecylbenzimidazole.
What is the SMILES notation for 2-(4-fluorophenyl)-1-hexadecylbenzimidazole?
The canonical SMILES for 2-(4-fluorophenyl)-1-hexadecylbenzimidazole is CCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-fluorophenyl)-1-hexadecylbenzimidazole?
The InChIKey is IXDNHIJOFFLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-32-28-19-16-15-18-27(28)31-29(32)25-20-22-26(30)23-21-25/h15-16,18-23H,2-14,17,24H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-hexadecylbenzimidazole?
2-(4-fluorophenyl)-1-hexadecylbenzimidazole has a molecular weight of 436.66 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-hexadecylbenzimidazole is sourced from PubChem (CID 19243176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).