2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C18H18BrFO — CID 107127485

IUPAC2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(C(Br)C2CCc3ccccc3C2)cc1F
InChIInChI=1S/C18H18BrFO/c1-21-17-9-8-15(11-16(17)20)18(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3
InChIKeyADJXMQLOECAKQL-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.08
Rot. Bonds3

About 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 107127485) has the molecular formula C18H18BrFO and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID107127485
Molecular FormulaC18H18BrFO
Molecular Weight349.24 g/mol
Exact Mass348.05
IUPAC Name2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(C(Br)C2CCc3ccccc3C2)cc1F
InChIInChI=1S/C18H18BrFO/c1-21-17-9-8-15(11-16(17)20)18(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3
InChIKeyADJXMQLOECAKQL-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107127418
2-[bromo-(4-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107127474
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440402
(3-fluoro-4-methoxyphenyl)-(1,2,3,4-tetrahydroquinolin-2-yl)methanol
CID 65101161
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 107128830
2-[bromo-(2,4,6-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107127472
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
1-cycloheptyl-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 62587575
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 94248825

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 107127485) is 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is COc1ccc(C(Br)C2CCc3ccccc3C2)cc1F.
What is the InChIKey of 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ADJXMQLOECAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO/c1-21-17-9-8-15(11-16(17)20)18(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3.
What are the key properties of 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 349.24 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 107127485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).