[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate

C16H14BrFO3 — CID 10126059

IUPAC[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(Br)ccc1C(O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrFO3/c1-10(19)21-9-12-8-13(17)4-7-15(12)16(20)11-2-5-14(18)6-3-11/h2-8,16,20H,9H2,1H3
InChIKeyPREYUBNCDNPKSK-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.73
Rot. Bonds4

About [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate

[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate (PubChem CID 10126059) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate
PubChem CID10126059
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(Br)ccc1C(O)c1ccc(F)cc1
InChIInChI=1S/C16H14BrFO3/c1-10(19)21-9-12-8-13(17)4-7-15(12)16(20)11-2-5-14(18)6-3-11/h2-8,16,20H,9H2,1H3
InChIKeyPREYUBNCDNPKSK-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-Bromo-2-[1-(4-fluorophenyl)ethenyl]phenyl]methanol
CID 58623323
[(4-Bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate
CID 134888166
[(4-Bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
CID 135010883
[4-Bromo-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
CID 10215032
ethyl (E)-3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate
CID 19962386
ethyl (E)-3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
CID 19962405
1-[4-Bromo-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)pentan-1-ol
CID 20741966
6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid
CID 22175611
[5-Bromo-2-(2-methylphenyl)phenyl]-(2-fluorophenyl)methanol
CID 54143892
Ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate
CID 54246564
Ethyl 3-[3-bromo-5-[(4-fluorophenyl)hydroxymethyl]phenyl]-2-propenoate
CID 54363139
Ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-2-hydroxyethyl]phenyl]prop-2-enoate
CID 57253733

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate?
The IUPAC name of [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate (CID 10126059) is [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate.
What is the SMILES notation for [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate?
The canonical SMILES for [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate is CC(=O)OCc1cc(Br)ccc1C(O)c1ccc(F)cc1.
What is the InChIKey of [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate?
The InChIKey is PREYUBNCDNPKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-10(19)21-9-12-8-13(17)4-7-15(12)16(20)11-2-5-14(18)6-3-11/h2-8,16,20H,9H2,1H3.
What are the key properties of [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate?
[5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate has a molecular weight of 353.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(4-fluorophenyl)-hydroxymethyl]phenyl]methyl acetate is sourced from PubChem (CID 10126059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).