(3,5-difluorophenyl) 6-bromohexanoate

C12H13BrF2O2 — CID 549761

IUPAC(3,5-difluorophenyl) 6-bromohexanoate
SMILESO=C(CCCCCBr)Oc1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O2/c13-5-3-1-2-4-12(16)17-11-7-9(14)6-10(15)8-11/h6-8H,1-5H2
InChIKeyNAMCBBJTXYFFMA-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.83
Rot. Bonds6

About (3,5-difluorophenyl) 6-bromohexanoate

(3,5-difluorophenyl) 6-bromohexanoate (PubChem CID 549761) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is (3,5-difluorophenyl) 6-bromohexanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 6-bromohexanoate
PubChem CID549761
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name(3,5-difluorophenyl) 6-bromohexanoate
SMILESO=C(CCCCCBr)Oc1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O2/c13-5-3-1-2-4-12(16)17-11-7-9(14)6-10(15)8-11/h6-8H,1-5H2
InChIKeyNAMCBBJTXYFFMA-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268
bis(3-fluorophenyl) hexanedioate
CID 91704929
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
methyl 20-bromoicosanoate
CID 155895697
diphenyl nonanedioate
CID 18428919

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 6-bromohexanoate?
The IUPAC name of (3,5-difluorophenyl) 6-bromohexanoate (CID 549761) is (3,5-difluorophenyl) 6-bromohexanoate.
What is the SMILES notation for (3,5-difluorophenyl) 6-bromohexanoate?
The canonical SMILES for (3,5-difluorophenyl) 6-bromohexanoate is O=C(CCCCCBr)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 6-bromohexanoate?
The InChIKey is NAMCBBJTXYFFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c13-5-3-1-2-4-12(16)17-11-7-9(14)6-10(15)8-11/h6-8H,1-5H2.
What are the key properties of (3,5-difluorophenyl) 6-bromohexanoate?
(3,5-difluorophenyl) 6-bromohexanoate has a molecular weight of 307.13 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 6-bromohexanoate is sourced from PubChem (CID 549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).