5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate

C12H13BrFO3- — CID 149416686

IUPAC5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate
SMILESO=C([O-])c1cc(Br)ccc1C(O)CCCCF
InChIInChI=1S/C12H14BrFO3/c13-8-4-5-9(10(7-8)12(16)17)11(15)3-1-2-6-14/h4-5,7,11,15H,1-3,6H2,(H,16,17)/p-1
InChIKeyYSHXDRCKSPQSPI-UHFFFAOYSA-M
MW304.13 g/mol
LogP1.99
Rot. Bonds6

About 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate

5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate (PubChem CID 149416686) has the molecular formula C12H13BrFO3- and a molecular weight of 304.13 g/mol. Its IUPAC name is 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate.

Molecular Properties

Compound Name5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate
PubChem CID149416686
Molecular FormulaC12H13BrFO3-
Molecular Weight304.13 g/mol
Exact Mass303.00
IUPAC Name5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate
SMILESO=C([O-])c1cc(Br)ccc1C(O)CCCCF
InChIInChI=1S/C12H14BrFO3/c13-8-4-5-9(10(7-8)12(16)17)11(15)3-1-2-6-14/h4-5,7,11,15H,1-3,6H2,(H,16,17)/p-1
InChIKeyYSHXDRCKSPQSPI-UHFFFAOYSA-M
XLogP1.99
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(1S)-1-hydroxypentyl]benzoic acid
CID 132525503
1-(4-bromo-2-fluorophenyl)hexan-1-ol
CID 65148094
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
Sodium 2-(alpha-hydroxypentyl)benzoate
CID 86602306
1-(4-bromo-2-methoxyphenyl)pentan-1-ol
CID 115783251
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
(4-bromo-2-fluorophenyl)-[1-(3-fluoropropyl)pyrrolidin-3-yl]methanol
CID 169239690
1-(2-amino-5-bromophenyl)hexan-1-ol
CID 82703402
1-(4-bromo-2-methoxyphenyl)butan-1-ol
CID 115780858
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
1-(5-bromo-2-methylphenyl)octan-1-ol
CID 115783049

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate?
The IUPAC name of 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate (CID 149416686) is 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate.
What is the SMILES notation for 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate?
The canonical SMILES for 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate is O=C([O-])c1cc(Br)ccc1C(O)CCCCF.
What is the InChIKey of 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate?
The InChIKey is YSHXDRCKSPQSPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14BrFO3/c13-8-4-5-9(10(7-8)12(16)17)11(15)3-1-2-6-14/h4-5,7,11,15H,1-3,6H2,(H,16,17)/p-1.
What are the key properties of 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate?
5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate has a molecular weight of 304.13 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-fluoro-1-hydroxypentyl)benzoate is sourced from PubChem (CID 149416686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).