methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate

C12H11Cl2F3N2O2 — CID 87340551

IUPACmethyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(NCC2CC2)c1C(F)(F)F
InChIInChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-6(12(15,16)17)8(7(13)10(14)19-9)18-4-5-2-3-5/h5H,2-4H2,1H3,(H,18,19)
InChIKeyNDCZHDAXNSVSID-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.02
Rot. Bonds4

About methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate

methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 87340551) has the molecular formula C12H11Cl2F3N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID87340551
Molecular FormulaC12H11Cl2F3N2O2
Molecular Weight343.13 g/mol
Exact Mass342.01
IUPAC Namemethyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(NCC2CC2)c1C(F)(F)F
InChIInChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-6(12(15,16)17)8(7(13)10(14)19-9)18-4-5-2-3-5/h5H,2-4H2,1H3,(H,18,19)
InChIKeyNDCZHDAXNSVSID-UHFFFAOYSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate (CID 87340551) is methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(NCC2CC2)c1C(F)(F)F.
What is the InChIKey of methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is NDCZHDAXNSVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-6(12(15,16)17)8(7(13)10(14)19-9)18-4-5-2-3-5/h5H,2-4H2,1H3,(H,18,19).
What are the key properties of methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 343.13 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dichloro-4-(cyclopropylmethylamino)-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 87340551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).