methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate

C17H11BrF6O3 — CID 151080046

IUPACmethyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C17H11BrF6O3/c1-27-14(25)10-4-7-12(13(18)8-10)9-2-5-11(6-3-9)15(26,16(19,20)21)17(22,23)24/h2-8,26H,1H3
InChIKeyMJXVIWCUBXBVSB-UHFFFAOYSA-N
MW457.16 g/mol
LogP5.21
Rot. Bonds3

About methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate

methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate (PubChem CID 151080046) has the molecular formula C17H11BrF6O3 and a molecular weight of 457.16 g/mol. Its IUPAC name is methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate
PubChem CID151080046
Molecular FormulaC17H11BrF6O3
Molecular Weight457.16 g/mol
Exact Mass455.98
IUPAC Namemethyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C17H11BrF6O3/c1-27-14(25)10-4-7-12(13(18)8-10)9-2-5-11(6-3-9)15(26,16(19,20)21)17(22,23)24/h2-8,26H,1H3
InChIKeyMJXVIWCUBXBVSB-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.16
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate (CID 151080046) is methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate?
The InChIKey is MJXVIWCUBXBVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF6O3/c1-27-14(25)10-4-7-12(13(18)8-10)9-2-5-11(6-3-9)15(26,16(19,20)21)17(22,23)24/h2-8,26H,1H3.
What are the key properties of methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate?
methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate has a molecular weight of 457.16 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate is sourced from PubChem (CID 151080046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).