9-(4-bromo-3-fluorophenyl)non-8-ynoic acid

C15H16BrFO2 — CID 156692952

IUPAC9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
SMILESO=C(O)CCCCCCC#Cc1ccc(Br)c(F)c1
InChIInChI=1S/C15H16BrFO2/c16-13-10-9-12(11-14(13)17)7-5-3-1-2-4-6-8-15(18)19/h9-11H,1-4,6,8H2,(H,18,19)
InChIKeyDMIOKNCIHPHGAV-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.36
Rot. Bonds6

About 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid

9-(4-bromo-3-fluorophenyl)non-8-ynoic acid (PubChem CID 156692952) has the molecular formula C15H16BrFO2 and a molecular weight of 327.19 g/mol. Its IUPAC name is 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid.

Molecular Properties

Compound Name9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
PubChem CID156692952
Molecular FormulaC15H16BrFO2
Molecular Weight327.19 g/mol
Exact Mass326.03
IUPAC Name9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
SMILESO=C(O)CCCCCCC#Cc1ccc(Br)c(F)c1
InChIInChI=1S/C15H16BrFO2/c16-13-10-9-12(11-14(13)17)7-5-3-1-2-4-6-8-15(18)19/h9-11H,1-4,6,8H2,(H,18,19)
InChIKeyDMIOKNCIHPHGAV-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, 4-bromo-
CID 74654
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3-(3-bromophenyl)propanoic Acid
CID 2063862
2-(4-Bromophenyl)propanoic acid
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3-[4-[2-(2-Bromophenyl)ethynyl]phenyl]propanoic acid
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2-(4-Bromophenyl)butanoic acid
CID 57472
3-(4-bromophenyl)pentanedioic Acid
CID 10684683
5-(4-Bromophenyl)pentanoic acid
CID 10801119
3-(4-Bromophenyl)-2-oxopropanoic acid
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2-(4-Bromophenyl)cyclopropanecarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid?
The IUPAC name of 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid (CID 156692952) is 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid.
What is the SMILES notation for 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid?
The canonical SMILES for 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid is O=C(O)CCCCCCC#Cc1ccc(Br)c(F)c1.
What is the InChIKey of 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid?
The InChIKey is DMIOKNCIHPHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFO2/c16-13-10-9-12(11-14(13)17)7-5-3-1-2-4-6-8-15(18)19/h9-11H,1-4,6,8H2,(H,18,19).
What are the key properties of 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid?
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid has a molecular weight of 327.19 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-3-fluorophenyl)non-8-ynoic acid is sourced from PubChem (CID 156692952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).