1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene

C17H17Br2F3O2 — CID 164668412

IUPAC1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
SMILESCOc1ccc2cc(C(OCCCCBr)C(F)(F)F)ccc2c1Br
InChIInChI=1S/C17H17Br2F3O2/c1-23-14-7-5-11-10-12(4-6-13(11)15(14)19)16(17(20,21)22)24-9-3-2-8-18/h4-7,10,16H,2-3,8-9H2,1H3
InChIKeyASSNEFHFGIEKFP-UHFFFAOYSA-N
MW470.12 g/mol
LogP6.41
Rot. Bonds7

About 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene

1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene (PubChem CID 164668412) has the molecular formula C17H17Br2F3O2 and a molecular weight of 470.12 g/mol. Its IUPAC name is 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene.

Molecular Properties

Compound Name1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
PubChem CID164668412
Molecular FormulaC17H17Br2F3O2
Molecular Weight470.12 g/mol
Exact Mass467.95
IUPAC Name1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
SMILESCOc1ccc2cc(C(OCCCCBr)C(F)(F)F)ccc2c1Br
InChIInChI=1S/C17H17Br2F3O2/c1-23-14-7-5-11-10-12(4-6-13(11)15(14)19)16(17(20,21)22)24-9-3-2-8-18/h4-7,10,16H,2-3,8-9H2,1H3
InChIKeyASSNEFHFGIEKFP-UHFFFAOYSA-N
XLogP6.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2-methoxynaphthalene
CID 72860
1,6-Dibromo-2-methoxy-naphthalene
CID 3503057
1-Bromo-6-methoxynaphthalene
CID 288221
2-Benzyloxy-1-bromonaphthalene
CID 378883
[[3-Bromo-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 178291246
1,5-Dibromo-2,6-dimethoxynaphthalene
CID 631444
1-Bromo-2-allyloxynaphthalene
CID 2268924
1-Bromo-2-ethoxynaphthalene
CID 10966944
5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene
CID 134953140
3-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-1-methylnaphthalene
CID 135067953
1-Bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248167
9-Bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
CID 154709387

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene?
The IUPAC name of 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene (CID 164668412) is 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene.
What is the SMILES notation for 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene?
The canonical SMILES for 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene is COc1ccc2cc(C(OCCCCBr)C(F)(F)F)ccc2c1Br.
What is the InChIKey of 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene?
The InChIKey is ASSNEFHFGIEKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F3O2/c1-23-14-7-5-11-10-12(4-6-13(11)15(14)19)16(17(20,21)22)24-9-3-2-8-18/h4-7,10,16H,2-3,8-9H2,1H3.
What are the key properties of 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene?
1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene has a molecular weight of 470.12 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene is sourced from PubChem (CID 164668412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).