(4-bromo-4,4-difluorobutyl) acetate

C6H9BrF2O2 — CID 19915379

IUPAC(4-bromo-4,4-difluorobutyl) acetate
SMILESCC(=O)OCCCC(F)(F)Br
InChIInChI=1S/C6H9BrF2O2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3
InChIKeySQJZRDPERULOQE-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.32
Rot. Bonds4

About (4-bromo-4,4-difluorobutyl) acetate

(4-bromo-4,4-difluorobutyl) acetate (PubChem CID 19915379) has the molecular formula C6H9BrF2O2 and a molecular weight of 231.04 g/mol. Its IUPAC name is (4-bromo-4,4-difluorobutyl) acetate.

Molecular Properties

Compound Name(4-bromo-4,4-difluorobutyl) acetate
PubChem CID19915379
Molecular FormulaC6H9BrF2O2
Molecular Weight231.04 g/mol
Exact Mass229.98
IUPAC Name(4-bromo-4,4-difluorobutyl) acetate
SMILESCC(=O)OCCCC(F)(F)Br
InChIInChI=1S/C6H9BrF2O2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3
InChIKeySQJZRDPERULOQE-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.32
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

(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
4,4-diethylhexyl acetate
CID 150852527
11-acetyloxyundecyl acetate
CID 87784419
4,4-dimethylhexyl acetate
CID 90020632
(4,4-dichloro-4-silylbutyl) acetate
CID 173246962
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
(4,4-dimethyl-7-oxooctyl) acetate
CID 11127631
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
(3,7-dibromo-3,7-dimethyloctyl) acetate
CID 121010948
2,2-bis(4-acetyloxybutyl)propanedioic acid
CID 122217541
5-acetyloxy-2-(dimethylamino)-2-methylpentanoic acid
CID 174754144
6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
CID 142342576

Frequently Asked Questions

What is the IUPAC name of (4-bromo-4,4-difluorobutyl) acetate?
The IUPAC name of (4-bromo-4,4-difluorobutyl) acetate (CID 19915379) is (4-bromo-4,4-difluorobutyl) acetate.
What is the SMILES notation for (4-bromo-4,4-difluorobutyl) acetate?
The canonical SMILES for (4-bromo-4,4-difluorobutyl) acetate is CC(=O)OCCCC(F)(F)Br.
What is the InChIKey of (4-bromo-4,4-difluorobutyl) acetate?
The InChIKey is SQJZRDPERULOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF2O2/c1-5(10)11-4-2-3-6(7,8)9/h2-4H2,1H3.
What are the key properties of (4-bromo-4,4-difluorobutyl) acetate?
(4-bromo-4,4-difluorobutyl) acetate has a molecular weight of 231.04 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-4,4-difluorobutyl) acetate is sourced from PubChem (CID 19915379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).