1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene

C26H27F3 — CID 70832652

IUPAC1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene
SMILESCCCCCCc1ccc(-c2cc(C)c(-c3ccc(CF)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H27F3/c1-3-4-5-6-7-19-8-10-20(11-9-19)23-14-18(2)26(25(29)16-23)21-12-13-22(17-27)24(28)15-21/h8-16H,3-7,17H2,1-2H3
InChIKeyXIAGHGQIWJUBQL-UHFFFAOYSA-N
MW396.50 g/mol
LogP8.20
Rot. Bonds8

About 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene

1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene (PubChem CID 70832652) has the molecular formula C26H27F3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene.

Molecular Properties

Compound Name1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene
PubChem CID70832652
Molecular FormulaC26H27F3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene
SMILESCCCCCCc1ccc(-c2cc(C)c(-c3ccc(CF)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H27F3/c1-3-4-5-6-7-19-8-10-20(11-9-19)23-14-18(2)26(25(29)16-23)21-12-13-22(17-27)24(28)15-21/h8-16H,3-7,17H2,1-2H3
InChIKeyXIAGHGQIWJUBQL-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 58.20
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

2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59329135
1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
CID 20683488
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
CID 20663476
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene?
The IUPAC name of 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene (CID 70832652) is 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene.
What is the SMILES notation for 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene?
The canonical SMILES for 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene is CCCCCCc1ccc(-c2cc(C)c(-c3ccc(CF)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene?
The InChIKey is XIAGHGQIWJUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3/c1-3-4-5-6-7-19-8-10-20(11-9-19)23-14-18(2)26(25(29)16-23)21-12-13-22(17-27)24(28)15-21/h8-16H,3-7,17H2,1-2H3.
What are the key properties of 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene?
1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene has a molecular weight of 396.50 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-hexylphenyl)-3-methylbenzene is sourced from PubChem (CID 70832652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).