6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid

C12H13Cl2FO2 — CID 139342341

IUPAC6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid
SMILESO=C(O)C(CCCCCl)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13Cl2FO2/c13-4-2-1-3-11(12(16)17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2,(H,16,17)
InChIKeyOWSJSKFPQNLFIC-UHFFFAOYSA-N
MW279.14 g/mol
LogP4.06
Rot. Bonds6

About 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid

6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid (PubChem CID 139342341) has the molecular formula C12H13Cl2FO2 and a molecular weight of 279.14 g/mol. Its IUPAC name is 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid.

Molecular Properties

Compound Name6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid
PubChem CID139342341
Molecular FormulaC12H13Cl2FO2
Molecular Weight279.14 g/mol
Exact Mass278.03
IUPAC Name6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid
SMILESO=C(O)C(CCCCCl)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13Cl2FO2/c13-4-2-1-3-11(12(16)17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2,(H,16,17)
InChIKeyOWSJSKFPQNLFIC-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 54.06
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

4-chloro-2-(3,5-difluorophenyl)butanoic acid
CID 90987442
6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 58110102
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
(1R)-1-(3-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204574
2-chloro-N-[1-(3-chloro-5-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 146098485
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
2-chloro-N-[1-(3-chloro-5-fluorophenyl)ethyl]acetamide
CID 154856898
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid?
The IUPAC name of 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid (CID 139342341) is 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid.
What is the SMILES notation for 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid?
The canonical SMILES for 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid is O=C(O)C(CCCCCl)c1cc(F)cc(Cl)c1.
What is the InChIKey of 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid?
The InChIKey is OWSJSKFPQNLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO2/c13-4-2-1-3-11(12(16)17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2,(H,16,17).
What are the key properties of 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid?
6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid has a molecular weight of 279.14 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid is sourced from PubChem (CID 139342341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).