6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid

C13H10F7NO3 — CID 177217717

IUPAC6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H10F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)21-5(22)3-1-2-4-6(23)24/h1-4H2,(H,21,22)(H,23,24)
InChIKeyRDMYZFQLYUDVHM-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.85
Rot. Bonds6

About 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid

6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid (PubChem CID 177217717) has the molecular formula C13H10F7NO3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid
PubChem CID177217717
Molecular FormulaC13H10F7NO3
Molecular Weight361.21 g/mol
Exact Mass361.05
IUPAC Name6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H10F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)21-5(22)3-1-2-4-6(23)24/h1-4H2,(H,21,22)(H,23,24)
InChIKeyRDMYZFQLYUDVHM-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid?
The IUPAC name of 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid (CID 177217717) is 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid is O=C(O)CCCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid?
The InChIKey is RDMYZFQLYUDVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO3/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)21-5(22)3-1-2-4-6(23)24/h1-4H2,(H,21,22)(H,23,24).
What are the key properties of 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid?
6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hexanoic acid is sourced from PubChem (CID 177217717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).