2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid

C14HF19O2 — CID 176549579

IUPAC2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14HF19O2/c15-3-1(8(19,20)7(34)35)2(4(16)6(18)5(3)17)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35)
InChIKeyPZPXBGGJGLAZHN-UHFFFAOYSA-N
MW562.12 g/mol
LogP6.61
Rot. Bonds7

About 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid

2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid (PubChem CID 176549579) has the molecular formula C14HF19O2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid
PubChem CID176549579
Molecular FormulaC14HF19O2
Molecular Weight562.12 g/mol
Exact Mass561.97
IUPAC Name2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14HF19O2/c15-3-1(8(19,20)7(34)35)2(4(16)6(18)5(3)17)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35)
InChIKeyPZPXBGGJGLAZHN-UHFFFAOYSA-N
XLogP6.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 56.61
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Pentafluorophenyl)propionic acid
CID 262902
(Pentafluorophenyl)acetic acid
CID 69553
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylacetic acid
CID 283339
(2-(trifluoromethyl)phenyl)acetic acid
CID 594597
2-Fluoro-6-(trifluoromethyl)phenylacetic acid
CID 2737590
2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetic acid
CID 2737592
5-Fluoro-2-(Trifluoromethyl)Phenylacetic Acid
CID 2737594
Benzeneacetic acid, 2,3,4,5,6-pentafluoro-alpha-methyl-
CID 5743473
3-Fluoro-2-(trifluoromethyl)phenylacetic acid
CID 20112130
alpha,alpha,3,5-Tetrafluorobenzeneacetic acid
CID 22492123
2,2-Difluoro-2-(4-fluoro-2-methylphenyl)acetic acid
CID 62393597
2,2-Difluoro-2-(2-(trifluoromethyl)phenyl)acetic acid
CID 62801817

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid (CID 176549579) is 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid is O=C(O)C(F)(F)c1c(F)c(F)c(F)c(F)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid?
The InChIKey is PZPXBGGJGLAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF19O2/c15-3-1(8(19,20)7(34)35)2(4(16)6(18)5(3)17)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)33/h(H,34,35).
What are the key properties of 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid?
2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid has a molecular weight of 562.12 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetic acid is sourced from PubChem (CID 176549579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).