6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid

C17H24F2O2 — CID 66258604

IUPAC6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
SMILESCCC(C)(C)c1ccc(C(F)(F)CCCCC(=O)O)cc1
InChIInChI=1S/C17H24F2O2/c1-4-16(2,3)13-8-10-14(11-9-13)17(18,19)12-6-5-7-15(20)21/h8-11H,4-7,12H2,1-3H3,(H,20,21)
InChIKeyZGESAHPULSSUIG-UHFFFAOYSA-N
MW298.37 g/mol
LogP5.11
Rot. Bonds8

About 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid

6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid (PubChem CID 66258604) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid.

Molecular Properties

Compound Name6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
PubChem CID66258604
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
SMILESCCC(C)(C)c1ccc(C(F)(F)CCCCC(=O)O)cc1
InChIInChI=1S/C17H24F2O2/c1-4-16(2,3)13-8-10-14(11-9-13)17(18,19)12-6-5-7-15(20)21/h8-11H,4-7,12H2,1-3H3,(H,20,21)
InChIKeyZGESAHPULSSUIG-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
CID 28931296
5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
CID 66258407
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid
CID 43447024
5-(4-cyclohexylphenyl)-5,5-difluoropentanoic acid
CID 28931302
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
4-[4-(2-methylbutan-2-yl)phenoxy]pentanoic acid
CID 62214691
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
2-ethyl-2-phenyldecanedioic acid
CID 159619008
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
6,6-difluoro-6-phenylhexan-3-one
CID 116789877

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The IUPAC name of 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid (CID 66258604) is 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid.
What is the SMILES notation for 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The canonical SMILES for 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid is CCC(C)(C)c1ccc(C(F)(F)CCCCC(=O)O)cc1.
What is the InChIKey of 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
The InChIKey is ZGESAHPULSSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-4-16(2,3)13-8-10-14(11-9-13)17(18,19)12-6-5-7-15(20)21/h8-11H,4-7,12H2,1-3H3,(H,20,21).
What are the key properties of 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid?
6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid has a molecular weight of 298.37 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid is sourced from PubChem (CID 66258604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).