2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C21H20F6O — CID 139848680

IUPAC2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C21H20F6O/c1-2-3-4-12-9-16(22)19(17(23)10-12)14-5-7-15-13(11-14)6-8-18(20(15)24)28-21(25,26)27/h6,8-10,14H,2-5,7,11H2,1H3
InChIKeyZFBRLCKDWXXWCR-UHFFFAOYSA-N
MW402.38 g/mol
LogP6.62
Rot. Bonds5

About 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848680) has the molecular formula C21H20F6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139848680
Molecular FormulaC21H20F6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C21H20F6O/c1-2-3-4-12-9-16(22)19(17(23)10-12)14-5-7-15-13(11-14)6-8-18(20(15)24)28-21(25,26)27/h6,8-10,14H,2-5,7,11H2,1H3
InChIKeyZFBRLCKDWXXWCR-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849545
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567
2-(2,6-difluoro-4-propylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849153
2-[2-(4-butyl-2-fluorophenyl)ethyl]-5,7-difluoro-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852941
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
5-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848575

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848680) is 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1.
What is the InChIKey of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZFBRLCKDWXXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O/c1-2-3-4-12-9-16(22)19(17(23)10-12)14-5-7-15-13(11-14)6-8-18(20(15)24)28-21(25,26)27/h6,8-10,14H,2-5,7,11H2,1H3.
What are the key properties of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 402.38 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).