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

C20H21F3 — CID 139852102

IUPAC2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(ccc(-c3ccc(F)c(F)c3)c2F)C1
InChIInChI=1S/C20H21F3/c1-2-3-4-13-5-8-16-14(11-13)6-9-17(20(16)23)15-7-10-18(21)19(22)12-15/h6-7,9-10,12-13H,2-5,8,11H2,1H3
InChIKeyXXGLXIPLUATJQG-UHFFFAOYSA-N
MW318.38 g/mol
LogP6.07
Rot. Bonds4

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

2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852102) has the molecular formula C20H21F3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139852102
Molecular FormulaC20H21F3
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(ccc(-c3ccc(F)c(F)c3)c2F)C1
InChIInChI=1S/C20H21F3/c1-2-3-4-13-5-8-16-14(11-13)6-9-17(20(16)23)15-7-10-18(21)19(22)12-15/h6-7,9-10,12-13H,2-5,8,11H2,1H3
InChIKeyXXGLXIPLUATJQG-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
6-(3,4-difluorophenyl)-2-ethyl-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852568
2-(2-cyclohexylethyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 145488540
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6-(3,4-difluorophenyl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 22709061
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58839903
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139852102) is 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(ccc(-c3ccc(F)c(F)c3)c2F)C1.
What is the InChIKey of 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XXGLXIPLUATJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3/c1-2-3-4-13-5-8-16-14(11-13)6-9-17(20(16)23)15-7-10-18(21)19(22)12-15/h6-7,9-10,12-13H,2-5,8,11H2,1H3.
What are the key properties of 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 318.38 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).