tert-butyl 7-bromo-6,6-difluoroheptanoate

C11H19BrF2O2 — CID 10780619

IUPACtert-butyl 7-bromo-6,6-difluoroheptanoate
SMILESCC(C)(C)OC(=O)CCCCC(F)(F)CBr
InChIInChI=1S/C11H19BrF2O2/c1-10(2,3)16-9(15)6-4-5-7-11(13,14)8-12/h4-8H2,1-3H3
InChIKeyAKNLKCHRPSRASY-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl 7-bromo-6,6-difluoroheptanoate

tert-butyl 7-bromo-6,6-difluoroheptanoate (PubChem CID 10780619) has the molecular formula C11H19BrF2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is tert-butyl 7-bromo-6,6-difluoroheptanoate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6,6-difluoroheptanoate
PubChem CID10780619
Molecular FormulaC11H19BrF2O2
Molecular Weight301.17 g/mol
Exact Mass300.05
IUPAC Nametert-butyl 7-bromo-6,6-difluoroheptanoate
SMILESCC(C)(C)OC(=O)CCCCC(F)(F)CBr
InChIInChI=1S/C11H19BrF2O2/c1-10(2,3)16-9(15)6-4-5-7-11(13,14)8-12/h4-8H2,1-3H3
InChIKeyAKNLKCHRPSRASY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.92
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

2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
ditert-butyl pentanedioate
CID 3016405
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 6-oxotetradecanoate
CID 134901927
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841
tert-butyl decanoate;hydrobromide
CID 172791977
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6,6-difluoroheptanoate?
The IUPAC name of tert-butyl 7-bromo-6,6-difluoroheptanoate (CID 10780619) is tert-butyl 7-bromo-6,6-difluoroheptanoate.
What is the SMILES notation for tert-butyl 7-bromo-6,6-difluoroheptanoate?
The canonical SMILES for tert-butyl 7-bromo-6,6-difluoroheptanoate is CC(C)(C)OC(=O)CCCCC(F)(F)CBr.
What is the InChIKey of tert-butyl 7-bromo-6,6-difluoroheptanoate?
The InChIKey is AKNLKCHRPSRASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF2O2/c1-10(2,3)16-9(15)6-4-5-7-11(13,14)8-12/h4-8H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-6,6-difluoroheptanoate?
tert-butyl 7-bromo-6,6-difluoroheptanoate has a molecular weight of 301.17 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6,6-difluoroheptanoate is sourced from PubChem (CID 10780619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).