5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid

C13H12Cl4F2O2 — CID 105349667

IUPAC5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(F)(F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl4F2O2/c1-12(2,4-8(20)21)5-13(18,19)9-6(14)3-7(15)10(16)11(9)17/h3H,4-5H2,1-2H3,(H,20,21)
InChIKeyXZNPAUTZTNFGDH-UHFFFAOYSA-N
MW380.05 g/mol
LogP6.28
Rot. Bonds5

About 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid

5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid (PubChem CID 105349667) has the molecular formula C13H12Cl4F2O2 and a molecular weight of 380.05 g/mol. Its IUPAC name is 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
PubChem CID105349667
Molecular FormulaC13H12Cl4F2O2
Molecular Weight380.05 g/mol
Exact Mass377.96
IUPAC Name5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(F)(F)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl4F2O2/c1-12(2,4-8(20)21)5-13(18,19)9-6(14)3-7(15)10(16)11(9)17/h3H,4-5H2,1-2H3,(H,20,21)
InChIKeyXZNPAUTZTNFGDH-UHFFFAOYSA-N
XLogP6.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.05
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 80529440
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349697
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
5-(4-ethoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933153
3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol
CID 105350487
3,3-dimethyl-5-oxo-5-(2,4,6-trichlorophenyl)pentanoic acid
CID 105349519
5-(5-bromo-2-methoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933839
manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
CID 107476711
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The IUPAC name of 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid (CID 105349667) is 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid.
What is the SMILES notation for 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The canonical SMILES for 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid is CC(C)(CC(=O)O)CC(F)(F)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
The InChIKey is XZNPAUTZTNFGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl4F2O2/c1-12(2,4-8(20)21)5-13(18,19)9-6(14)3-7(15)10(16)11(9)17/h3H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid?
5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid has a molecular weight of 380.05 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid is sourced from PubChem (CID 105349667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).