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

C20H21F3 — CID 139852113

IUPAC2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(-c3cc(F)c(F)c(F)c3)ccc2C1
InChIInChI=1S/C20H21F3/c1-2-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23)19(22)12-17/h7-8,10-13H,2-6,9H2,1H3
InChIKeyIJXXIPSFTYPDMW-UHFFFAOYSA-N
MW318.38 g/mol
LogP6.07
Rot. Bonds4

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

2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852113) has the molecular formula C20H21F3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139852113
Molecular FormulaC20H21F3
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(-c3cc(F)c(F)c(F)c3)ccc2C1
InChIInChI=1S/C20H21F3/c1-2-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23)19(22)12-17/h7-8,10-13H,2-6,9H2,1H3
InChIKeyIJXXIPSFTYPDMW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
6-(3,4-difluorophenyl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 22709061
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
2-pentyl-6-(4-propoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500384
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene
CID 71170586
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
CID 175685243
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139852113) is 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2cc(-c3cc(F)c(F)c(F)c3)ccc2C1.
What is the InChIKey of 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IJXXIPSFTYPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3/c1-2-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23)19(22)12-17/h7-8,10-13H,2-6,9H2,1H3.
What are the key properties of 2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-(3,4,5-trifluorophenyl)-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-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).