1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene

C17H16BrFO — CID 114672636

IUPAC1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESFc1ccc(Br)cc1OCC1CCCc2ccccc21
InChIInChI=1S/C17H16BrFO/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11H2
InChIKeyFRAOHNHYFCVNDC-UHFFFAOYSA-N
MW335.22 g/mol
LogP5.09
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene

1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 114672636) has the molecular formula C17H16BrFO and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID114672636
Molecular FormulaC17H16BrFO
Molecular Weight335.22 g/mol
Exact Mass334.04
IUPAC Name1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESFc1ccc(Br)cc1OCC1CCCc2ccccc21
InChIInChI=1S/C17H16BrFO/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11H2
InChIKeyFRAOHNHYFCVNDC-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.22
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 107691161
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 63771057
3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771567
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 115956622
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771052
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
1-[(2,6-dimethylphenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 83056818
5-bromo-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771421
[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 114318313
1-(5-bromo-2-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 115812382
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82964579

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene (CID 114672636) is 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene is Fc1ccc(Br)cc1OCC1CCCc2ccccc21.
What is the InChIKey of 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FRAOHNHYFCVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11H2.
What are the key properties of 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene?
1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 335.22 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 114672636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).