2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C21H22F4O — CID 139848035

IUPAC2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(OC(F)(F)F)ccc3C2)c(F)c1
InChIInChI=1S/C21H22F4O/c1-2-3-4-14-5-10-19(20(22)11-14)17-7-6-16-13-18(26-21(23,24)25)9-8-15(16)12-17/h5,8-11,13,17H,2-4,6-7,12H2,1H3
InChIKeyGALBVMZQIXQJJU-UHFFFAOYSA-N
MW366.40 g/mol
LogP6.34
Rot. Bonds5

About 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848035) has the molecular formula C21H22F4O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139848035
Molecular FormulaC21H22F4O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(OC(F)(F)F)ccc3C2)c(F)c1
InChIInChI=1S/C21H22F4O/c1-2-3-4-14-5-10-19(20(22)11-14)17-7-6-16-13-18(26-21(23,24)25)9-8-15(16)12-17/h5,8-11,13,17H,2-4,6-7,12H2,1H3
InChIKeyGALBVMZQIXQJJU-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848035) is 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(C2CCc3cc(OC(F)(F)F)ccc3C2)c(F)c1.
What is the InChIKey of 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is GALBVMZQIXQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O/c1-2-3-4-14-5-10-19(20(22)11-14)17-7-6-16-13-18(26-21(23,24)25)9-8-15(16)12-17/h5,8-11,13,17H,2-4,6-7,12H2,1H3.
What are the key properties of 2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2-fluorophenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 366.40 g/mol, XLogP of 6.34, 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)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).