3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

C13H5ClF6N4O4 — CID 12812459

IUPAC3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5ClF6N4O4/c14-7-1-6(13(18,19)20)4-21-11(7)22-10-8(23(25)26)2-5(12(15,16)17)3-9(10)24(27)28/h1-4H,(H,21,22)
InChIKeyDZBDRIXEAPQRRU-UHFFFAOYSA-N
MW430.65 g/mol
LogP5.33
Rot. Bonds4

About 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 12812459) has the molecular formula C13H5ClF6N4O4 and a molecular weight of 430.65 g/mol. Its IUPAC name is 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID12812459
Molecular FormulaC13H5ClF6N4O4
Molecular Weight430.65 g/mol
Exact Mass429.99
IUPAC Name3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5ClF6N4O4/c14-7-1-6(13(18,19)20)4-21-11(7)22-10-8(23(25)26)2-5(12(15,16)17)3-9(10)24(27)28/h1-4H,(H,21,22)
InChIKeyDZBDRIXEAPQRRU-UHFFFAOYSA-N
XLogP5.33
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 12812459) is 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DZBDRIXEAPQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF6N4O4/c14-7-1-6(13(18,19)20)4-21-11(7)22-10-8(23(25)26)2-5(12(15,16)17)3-9(10)24(27)28/h1-4H,(H,21,22).
What are the key properties of 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 430.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 12812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).