2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid

C16H10F7NO3 — CID 10046332

IUPAC2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCOc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C16H10F7NO3/c1-27-9-3-2-6(4-7(9)15(25)26)24-5-8-11(17)13(19)10(16(21,22)23)14(20)12(8)18/h2-4,24H,5H2,1H3,(H,25,26)
InChIKeyZFPBDIAMLQHDMU-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.58
Rot. Bonds5

About 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid

2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 10046332) has the molecular formula C16H10F7NO3 and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID10046332
Molecular FormulaC16H10F7NO3
Molecular Weight397.25 g/mol
Exact Mass397.05
IUPAC Name2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCOc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C16H10F7NO3/c1-27-9-3-2-6(4-7(9)15(25)26)24-5-8-11(17)13(19)10(16(21,22)23)14(20)12(8)18/h2-4,24H,5H2,1H3,(H,25,26)
InChIKeyZFPBDIAMLQHDMU-UHFFFAOYSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid (CID 10046332) is 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid is COc1ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is ZFPBDIAMLQHDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F7NO3/c1-27-9-3-2-6(4-7(9)15(25)26)24-5-8-11(17)13(19)10(16(21,22)23)14(20)12(8)18/h2-4,24H,5H2,1H3,(H,25,26).
What are the key properties of 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid?
2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 397.25 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 10046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).