2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C21H19F5O — CID 139960984

IUPAC2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCc1ccc(C2=CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C21H19F5O/c1-2-3-4-13-5-8-16(18(22)11-13)14-6-9-17-15(12-14)7-10-19(20(17)23)27-21(24,25)26/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyLIKQUZWKJAWANR-UHFFFAOYSA-N
MW382.37 g/mol
LogP6.39
Rot. Bonds5

About 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139960984) has the molecular formula C21H19F5O and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139960984
Molecular FormulaC21H19F5O
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCc1ccc(C2=CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C21H19F5O/c1-2-3-4-13-5-8-16(18(22)11-13)14-6-9-17-15(12-14)7-10-19(20(17)23)27-21(24,25)26/h5-8,10-11H,2-4,9,12H2,1H3
InChIKeyLIKQUZWKJAWANR-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-butyl-2-fluorophenyl)-6-(2,3-difluoro-4-methoxyphenyl)-5-fluoro-1,4-dihydronaphthalene
CID 139960733
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
2-(4-ethyl-2-fluorophenyl)-5-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960883
5-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139960788
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139961732
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680
2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960805
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139960984) is 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCc1ccc(C2=CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1.
What is the InChIKey of 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is LIKQUZWKJAWANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5O/c1-2-3-4-13-5-8-16(18(22)11-13)14-6-9-17-15(12-14)7-10-19(20(17)23)27-21(24,25)26/h5-8,10-11H,2-4,9,12H2,1H3.
What are the key properties of 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 382.37 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-fluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139960984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).