1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene

C26H27F3O — CID 18984117

IUPAC1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H27F3O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)30-26(27,28)29/h8-19H,2-7H2,1H3
InChIKeyJCERHVZKBBJZSK-UHFFFAOYSA-N
MW412.50 g/mol
LogP7.77
Rot. Bonds9

About 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene

1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene (PubChem CID 18984117) has the molecular formula C26H27F3O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
PubChem CID18984117
Molecular FormulaC26H27F3O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H27F3O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)30-26(27,28)29/h8-19H,2-7H2,1H3
InChIKeyJCERHVZKBBJZSK-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 57.77
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-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene?
The IUPAC name of 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene (CID 18984117) is 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene is CCCCCc1ccc(-c2ccc(CCc3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene?
The InChIKey is JCERHVZKBBJZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)30-26(27,28)29/h8-19H,2-7H2,1H3.
What are the key properties of 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene?
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene has a molecular weight of 412.50 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene is sourced from PubChem (CID 18984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).