1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene

C21H24F4 — CID 54257205

IUPAC1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene
SMILESCCCCCCCCc1ccc(-c2cc(F)c(C)c(F)c2F)c(F)c1
InChIInChI=1S/C21H24F4/c1-3-4-5-6-7-8-9-15-10-11-16(19(23)12-15)17-13-18(22)14(2)20(24)21(17)25/h10-13H,3-9H2,1-2H3
InChIKeyRAXMRCJYHPAEIQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP7.12
Rot. Bonds8

About 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene

1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene (PubChem CID 54257205) has the molecular formula C21H24F4 and a molecular weight of 352.42 g/mol. Its IUPAC name is 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene.

Molecular Properties

Compound Name1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene
PubChem CID54257205
Molecular FormulaC21H24F4
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene
SMILESCCCCCCCCc1ccc(-c2cc(F)c(C)c(F)c2F)c(F)c1
InChIInChI=1S/C21H24F4/c1-3-4-5-6-7-8-9-15-10-11-16(19(23)12-15)17-13-18(22)14(2)20(24)21(17)25/h10-13H,3-9H2,1-2H3
InChIKeyRAXMRCJYHPAEIQ-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-(2-fluoro-4-octylphenyl)pyrimidine
CID 57127458
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-methylbenzene
CID 141308047
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
CID 19859898
2-fluoro-4-pentylaniline
CID 146198864
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene?
The IUPAC name of 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene (CID 54257205) is 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene.
What is the SMILES notation for 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene?
The canonical SMILES for 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene is CCCCCCCCc1ccc(-c2cc(F)c(C)c(F)c2F)c(F)c1.
What is the InChIKey of 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene?
The InChIKey is RAXMRCJYHPAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4/c1-3-4-5-6-7-8-9-15-10-11-16(19(23)12-15)17-13-18(22)14(2)20(24)21(17)25/h10-13H,3-9H2,1-2H3.
What are the key properties of 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene?
1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene has a molecular weight of 352.42 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-5-(2-fluoro-4-octylphenyl)-2-methylbenzene is sourced from PubChem (CID 54257205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).