2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid

C14H18BrFO2 — CID 23352576

IUPAC2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(F)c1CCCCCCBr
InChIInChI=1S/C14H18BrFO2/c15-9-4-2-1-3-7-12-11(10-14(17)18)6-5-8-13(12)16/h5-6,8H,1-4,7,9-10H2,(H,17,18)
InChIKeyRURBZXWWLMGCID-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid

2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid (PubChem CID 23352576) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid
PubChem CID23352576
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cccc(F)c1CCCCCCBr
InChIInChI=1S/C14H18BrFO2/c15-9-4-2-1-3-7-12-11(10-14(17)18)6-5-8-13(12)16/h5-6,8H,1-4,7,9-10H2,(H,17,18)
InChIKeyRURBZXWWLMGCID-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-1-(chloromethyl)-3-fluorobenzene
CID 131342110
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
1-fluoro-2,3-dioctylbenzene
CID 67729666
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-(3-fluoro-2-phenylphenyl)acetic acid
CID 46314797
2-[2-(dimethylamino)-6-fluorophenyl]acetic acid
CID 19899901
4-(2,6-difluorophenyl)-1-phenylbutan-1-one
CID 114934397
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid (CID 23352576) is 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid is O=C(O)Cc1cccc(F)c1CCCCCCBr.
What is the InChIKey of 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid?
The InChIKey is RURBZXWWLMGCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c15-9-4-2-1-3-7-12-11(10-14(17)18)6-5-8-13(12)16/h5-6,8H,1-4,7,9-10H2,(H,17,18).
What are the key properties of 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid?
2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid has a molecular weight of 317.20 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromohexyl)-3-fluorophenyl]acetic acid is sourced from PubChem (CID 23352576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).