6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene

C17H16BrClO — CID 107088177

IUPAC6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene
SMILESClc1cccc(Oc2ccc3c(c2)CCCC3)c1CBr
InChIInChI=1S/C17H16BrClO/c18-11-15-16(19)6-3-7-17(15)20-14-9-8-12-4-1-2-5-13(12)10-14/h3,6-10H,1-2,4-5,11H2
InChIKeySTBMVLBEOOGZGT-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.91
Rot. Bonds3

About 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene

6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene (PubChem CID 107088177) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene
PubChem CID107088177
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene
SMILESClc1cccc(Oc2ccc3c(c2)CCCC3)c1CBr
InChIInChI=1S/C17H16BrClO/c18-11-15-16(19)6-3-7-17(15)20-14-9-8-12-4-1-2-5-13(12)10-14/h3,6-10H,1-2,4-5,11H2
InChIKeySTBMVLBEOOGZGT-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.91
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-6-(2,3-dihydro-1H-inden-5-yloxy)aniline
CID 113458730
6-(3-chloro-2-nitrophenoxy)-1,2,3,4-tetrahydronaphthalene
CID 104835398
5-[2-(bromomethyl)-5-chlorophenoxy]-2,3-dihydro-1H-indene
CID 107087384
1-[3-chloro-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]-N-methylmethanamine
CID 81152018
2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzaldehyde
CID 55224942
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
N-methyl-1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]methanamine
CID 63551846
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872
N-[[3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]methyl]ethanamine
CID 81152008
N-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]methyl]ethanamine
CID 63552028
[4-bromo-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]methanol
CID 63539756
N-[[2-(2,3-dihydro-1H-inden-5-yloxy)phenyl]methyl]cyclopropanamine
CID 43283536

Frequently Asked Questions

What is the IUPAC name of 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene (CID 107088177) is 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene is Clc1cccc(Oc2ccc3c(c2)CCCC3)c1CBr.
What is the InChIKey of 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is STBMVLBEOOGZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c18-11-15-16(19)6-3-7-17(15)20-14-9-8-12-4-1-2-5-13(12)10-14/h3,6-10H,1-2,4-5,11H2.
What are the key properties of 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene?
6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 351.67 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(bromomethyl)-3-chlorophenoxy]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 107088177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).