2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate

C10H7F6N2O2- — CID 23049422

IUPAC2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate
SMILESNc1ccc(C(F)(F)F)c(N)c1C(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)3-1-2-4(17)5(7(3)18)6(8(19)20)10(14,15)16/h1-2,6H,17-18H2,(H,19,20)/p-1
InChIKeyVEVNPKWDQFJGDF-UHFFFAOYSA-M
MW301.17 g/mol
LogP1.27
Rot. Bonds2

About 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate

2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate (PubChem CID 23049422) has the molecular formula C10H7F6N2O2- and a molecular weight of 301.17 g/mol. Its IUPAC name is 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate
PubChem CID23049422
Molecular FormulaC10H7F6N2O2-
Molecular Weight301.17 g/mol
Exact Mass301.04
IUPAC Name2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate
SMILESNc1ccc(C(F)(F)F)c(N)c1C(C(=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)3-1-2-4(17)5(7(3)18)6(8(19)20)10(14,15)16/h1-2,6H,17-18H2,(H,19,20)/p-1
InChIKeyVEVNPKWDQFJGDF-UHFFFAOYSA-M
XLogP1.27
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate?
The IUPAC name of 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate (CID 23049422) is 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate is Nc1ccc(C(F)(F)F)c(N)c1C(C(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate?
The InChIKey is VEVNPKWDQFJGDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F6N2O2/c11-9(12,13)3-1-2-4(17)5(7(3)18)6(8(19)20)10(14,15)16/h1-2,6H,17-18H2,(H,19,20)/p-1.
What are the key properties of 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate?
2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate has a molecular weight of 301.17 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diamino-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 23049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).