2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene

C15H22BrFO — CID 63457034

IUPAC2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
SMILESCCCCCCC(C)OCc1ccc(F)cc1Br
InChIInChI=1S/C15H22BrFO/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(17)10-15(13)16/h8-10,12H,3-7,11H2,1-2H3
InChIKeyKYOUDRPNZBMNAA-UHFFFAOYSA-N
MW317.24 g/mol
LogP5.46
Rot. Bonds8

About 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene

2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene (PubChem CID 63457034) has the molecular formula C15H22BrFO and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
PubChem CID63457034
Molecular FormulaC15H22BrFO
Molecular Weight317.24 g/mol
Exact Mass316.08
IUPAC Name2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
SMILESCCCCCCC(C)OCc1ccc(F)cc1Br
InChIInChI=1S/C15H22BrFO/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(17)10-15(13)16/h8-10,12H,3-7,11H2,1-2H3
InChIKeyKYOUDRPNZBMNAA-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-1-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276998
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]methanamine
CID 102980854
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
CID 115843240
2-(octan-2-yloxymethyl)aniline
CID 43127032
4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
CID 102983194
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379
2-bromo-5-(octan-2-yloxymethyl)thiophene
CID 63456546
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
1-(2,4-difluorophenyl)-2-octan-2-yloxyethanone
CID 43800033
4-fluoro-3-(octan-2-yloxymethyl)benzohydrazide
CID 107458142

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene (CID 63457034) is 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene is CCCCCCC(C)OCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene?
The InChIKey is KYOUDRPNZBMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFO/c1-3-4-5-6-7-12(2)18-11-13-8-9-14(17)10-15(13)16/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene?
2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene has a molecular weight of 317.24 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene is sourced from PubChem (CID 63457034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).