1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline

C26H22F3N — CID 140727157

IUPAC1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline
SMILESCCCCc1ccc(-c2cccc(-c3ncc(C(F)(F)F)c4ccccc34)c2)cc1
InChIInChI=1S/C26H22F3N/c1-2-3-7-18-12-14-19(15-13-18)20-8-6-9-21(16-20)25-23-11-5-4-10-22(23)24(17-30-25)26(27,28)29/h4-6,8-17H,2-3,7H2,1H3
InChIKeyRSLMSZATCOPLOG-UHFFFAOYSA-N
MW405.46 g/mol
LogP7.93
Rot. Bonds5

About 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline

1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline (PubChem CID 140727157) has the molecular formula C26H22F3N and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline
PubChem CID140727157
Molecular FormulaC26H22F3N
Molecular Weight405.46 g/mol
Exact Mass405.17
IUPAC Name1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline
SMILESCCCCc1ccc(-c2cccc(-c3ncc(C(F)(F)F)c4ccccc34)c2)cc1
InChIInChI=1S/C26H22F3N/c1-2-3-7-18-12-14-19(15-13-18)20-8-6-9-21(16-20)25-23-11-5-4-10-22(23)24(17-30-25)26(27,28)29/h4-6,8-17H,2-3,7H2,1H3
InChIKeyRSLMSZATCOPLOG-UHFFFAOYSA-N
XLogP7.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
CID 143732763
2-[3-(4-butylphenyl)phenyl]-5-methylpyridine
CID 140633723
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-butylphenol
CID 174398804
3-(4-butylphenyl)benzoic acid
CID 2757303
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline (CID 140727157) is 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline is CCCCc1ccc(-c2cccc(-c3ncc(C(F)(F)F)c4ccccc34)c2)cc1.
What is the InChIKey of 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline?
The InChIKey is RSLMSZATCOPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N/c1-2-3-7-18-12-14-19(15-13-18)20-8-6-9-21(16-20)25-23-11-5-4-10-22(23)24(17-30-25)26(27,28)29/h4-6,8-17H,2-3,7H2,1H3.
What are the key properties of 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline?
1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline has a molecular weight of 405.46 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butylphenyl)phenyl]-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 140727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).