(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H6BrF7O2 — CID 91725355

IUPAC(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyMMOYUTURYPJAGV-UHFFFAOYSA-N
MW383.06 g/mol
LogP4.33
Rot. Bonds4

About (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91725355) has the molecular formula C11H6BrF7O2 and a molecular weight of 383.06 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91725355
Molecular FormulaC11H6BrF7O2
Molecular Weight383.06 g/mol
Exact Mass381.94
IUPAC Name(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyMMOYUTURYPJAGV-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-bromo-2-fluorobenzoate
CID 22031817
Benzyl 2-bromo-2,2-difluoroacetate
CID 10378165
Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
Ethyl 4-bromo-3-fluorobenzoate
CID 20536505
Benzyl 2,2,2-trifluoroacetate
CID 561775
Benzyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 131853254
Benzyl 4-bromobutanoate
CID 3832489
4-Fluorobenzyl alcohol, trifluoroacetate
CID 12121382
1-Bromo-4-[(trifluoromethoxy) methyl]benzene
CID 121235500
2-Bromobenzyl acetate
CID 11310750
Benzenemethanol, 3-bromo-, 1-acetate
CID 12858554
Benzyl alcohol, heptafluorobutyrate
CID 13811277

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91725355) is (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MMOYUTURYPJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2.
What are the key properties of (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 383.06 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91725355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).