6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C17H13Cl2F6N3O3 — CID 161008124

IUPAC6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCON(C)c1cnc(Cl)cc1C(F)(F)F.O=C(O)C=Cc1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2.C8H8ClF3N2O/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16;1-14(15-2)6-4-13-7(9)3-5(6)8(10,11)12/h1-4H,(H,15,16);3-4H,1-2H3
InChIKeyTWTSZCSIMADUTH-UHFFFAOYSA-N
MW492.20 g/mol
LogP5.60
Rot. Bonds4

About 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 161008124) has the molecular formula C17H13Cl2F6N3O3 and a molecular weight of 492.20 g/mol. Its IUPAC name is 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID161008124
Molecular FormulaC17H13Cl2F6N3O3
Molecular Weight492.20 g/mol
Exact Mass491.02
IUPAC Name6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCON(C)c1cnc(Cl)cc1C(F)(F)F.O=C(O)C=Cc1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2.C8H8ClF3N2O/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16;1-14(15-2)6-4-13-7(9)3-5(6)8(10,11)12/h1-4H,(H,15,16);3-4H,1-2H3
InChIKeyTWTSZCSIMADUTH-UHFFFAOYSA-N
XLogP5.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.20
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 161008124) is 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CON(C)c1cnc(Cl)cc1C(F)(F)F.O=C(O)C=Cc1cnc(Cl)cc1C(F)(F)F.
What is the InChIKey of 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is TWTSZCSIMADUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2.C8H8ClF3N2O/c10-7-3-6(9(11,12)13)5(4-14-7)1-2-8(15)16;1-14(15-2)6-4-13-7(9)3-5(6)8(10,11)12/h1-4H,(H,15,16);3-4H,1-2H3.
What are the key properties of 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 492.20 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 161008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).