3-butyl-1,2,8-trifluoro-7-pentylbiphenylene

C21H23F3 — CID 134464976

IUPAC3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
SMILESCCCCCc1ccc2c(c1F)-c1c-2cc(CCCC)c(F)c1F
InChIInChI=1S/C21H23F3/c1-3-5-7-9-13-10-11-15-16-12-14(8-6-4-2)20(23)21(24)18(16)17(15)19(13)22/h10-12H,3-9H2,1-2H3
InChIKeyHZNCVUUHUVAASR-UHFFFAOYSA-N
MW332.41 g/mol
LogP6.83
Rot. Bonds7

About 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene

3-butyl-1,2,8-trifluoro-7-pentylbiphenylene (PubChem CID 134464976) has the molecular formula C21H23F3 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene.

Molecular Properties

Compound Name3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
PubChem CID134464976
Molecular FormulaC21H23F3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
SMILESCCCCCc1ccc2c(c1F)-c1c-2cc(CCCC)c(F)c1F
InChIInChI=1S/C21H23F3/c1-3-5-7-9-13-10-11-15-16-12-14(8-6-4-2)20(23)21(24)18(16)17(15)19(13)22/h10-12H,3-9H2,1-2H3
InChIKeyHZNCVUUHUVAASR-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
CID 134465165
2,3-difluoro-4-hexylphenol
CID 19910978
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
4-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2,3-difluorophenol
CID 134473123
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
CID 134465070

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene?
The IUPAC name of 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene (CID 134464976) is 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene.
What is the SMILES notation for 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene?
The canonical SMILES for 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene is CCCCCc1ccc2c(c1F)-c1c-2cc(CCCC)c(F)c1F.
What is the InChIKey of 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene?
The InChIKey is HZNCVUUHUVAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3/c1-3-5-7-9-13-10-11-15-16-12-14(8-6-4-2)20(23)21(24)18(16)17(15)19(13)22/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene?
3-butyl-1,2,8-trifluoro-7-pentylbiphenylene has a molecular weight of 332.41 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2,8-trifluoro-7-pentylbiphenylene is sourced from PubChem (CID 134464976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).