2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid

C13H13Cl2F4NO3 — CID 15572237

IUPAC2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid
SMILESCc1cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc(C)c1NCC(=O)O
InChIInChI=1S/C13H13Cl2F4NO3/c1-6-3-8(4-7(2)10(6)20-5-9(21)22)11(23,12(14,16)17)13(15,18)19/h3-4,20,23H,5H2,1-2H3,(H,21,22)
InChIKeyRGAOJQVVTGMLSP-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.65
Rot. Bonds6

About 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid

2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid (PubChem CID 15572237) has the molecular formula C13H13Cl2F4NO3 and a molecular weight of 378.15 g/mol. Its IUPAC name is 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid
PubChem CID15572237
Molecular FormulaC13H13Cl2F4NO3
Molecular Weight378.15 g/mol
Exact Mass377.02
IUPAC Name2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid
SMILESCc1cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc(C)c1NCC(=O)O
InChIInChI=1S/C13H13Cl2F4NO3/c1-6-3-8(4-7(2)10(6)20-5-9(21)22)11(23,12(14,16)17)13(15,18)19/h3-4,20,23H,5H2,1-2H3,(H,21,22)
InChIKeyRGAOJQVVTGMLSP-UHFFFAOYSA-N
XLogP3.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid?
The IUPAC name of 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid (CID 15572237) is 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid?
The canonical SMILES for 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid is Cc1cc(C(O)(C(F)(F)Cl)C(F)(F)Cl)cc(C)c1NCC(=O)O.
What is the InChIKey of 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid?
The InChIKey is RGAOJQVVTGMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F4NO3/c1-6-3-8(4-7(2)10(6)20-5-9(21)22)11(23,12(14,16)17)13(15,18)19/h3-4,20,23H,5H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid?
2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid has a molecular weight of 378.15 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,6-dimethylanilino]acetic acid is sourced from PubChem (CID 15572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).