6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C18H18BrF — CID 63438997

IUPAC6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(F)cc1C(Br)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18BrF/c1-12-6-9-16(20)11-17(12)18(19)15-8-7-13-4-2-3-5-14(13)10-15/h6-11,18H,2-5H2,1H3
InChIKeyJCWBNTBLXNAMHQ-UHFFFAOYSA-N
MW333.24 g/mol
LogP5.50
Rot. Bonds2

About 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 63438997) has the molecular formula C18H18BrF and a molecular weight of 333.24 g/mol. Its IUPAC name is 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID63438997
Molecular FormulaC18H18BrF
Molecular Weight333.24 g/mol
Exact Mass332.06
IUPAC Name6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(F)cc1C(Br)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18BrF/c1-12-6-9-16(20)11-17(12)18(19)15-8-7-13-4-2-3-5-14(13)10-15/h6-11,18H,2-5H2,1H3
InChIKeyJCWBNTBLXNAMHQ-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.24
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 63048762
6-[bromo-(2-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439529
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63441578
5-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1H-indene
CID 63437148
5-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81476485
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438352
6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439446
(5-bromo-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanol
CID 65307271
6-[bromo-(4-bromo-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439086
6-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107957814
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107991592

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 63438997) is 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is Cc1ccc(F)cc1C(Br)c1ccc2c(c1)CCCC2.
What is the InChIKey of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JCWBNTBLXNAMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF/c1-12-6-9-16(20)11-17(12)18(19)15-8-7-13-4-2-3-5-14(13)10-15/h6-11,18H,2-5H2,1H3.
What are the key properties of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 333.24 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 63438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).