[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene

C16H23BrF2O — CID 67247739

IUPAC[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene
SMILESFC(F)(CCCOCCCCCCBr)c1ccccc1
InChIInChI=1S/C16H23BrF2O/c17-12-6-1-2-7-13-20-14-8-11-16(18,19)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2
InChIKeyBLRDFXOBZKEGOR-UHFFFAOYSA-N
MW349.26 g/mol
LogP5.53
Rot. Bonds11

About [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene

[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene (PubChem CID 67247739) has the molecular formula C16H23BrF2O and a molecular weight of 349.26 g/mol. Its IUPAC name is [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene.

Molecular Properties

Compound Name[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene
PubChem CID67247739
Molecular FormulaC16H23BrF2O
Molecular Weight349.26 g/mol
Exact Mass348.09
IUPAC Name[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene
SMILESFC(F)(CCCOCCCCCCBr)c1ccccc1
InChIInChI=1S/C16H23BrF2O/c17-12-6-1-2-7-13-20-14-8-11-16(18,19)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2
InChIKeyBLRDFXOBZKEGOR-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(8-bromooctoxy)butylbenzene
CID 67807190
6-bromo-N-(2,2-difluoro-2-phenylethyl)hexan-1-amine
CID 107844571
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
1,1-difluoroheptylbenzene
CID 12070547
15-bromopentadecoxymethylbenzene
CID 11338468
3-(6-bromohexoxy)prop-1-en-2-ylbenzene
CID 70184291
1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
2-(2,2-difluoro-2-phenylethoxy)ethanamine
CID 116789855
6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 175912395
ethyl 5,5-difluoro-5-phenylpentanoate
CID 132538459

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene?
The IUPAC name of [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene (CID 67247739) is [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene.
What is the SMILES notation for [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene?
The canonical SMILES for [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene is FC(F)(CCCOCCCCCCBr)c1ccccc1.
What is the InChIKey of [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene?
The InChIKey is BLRDFXOBZKEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF2O/c17-12-6-1-2-7-13-20-14-8-11-16(18,19)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2.
What are the key properties of [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene?
[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene has a molecular weight of 349.26 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromohexoxy)-1,1-difluorobutyl]benzene is sourced from PubChem (CID 67247739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).