2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol

C11H10Cl2F2N4O — CID 139350830

IUPAC2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1cnnc1C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H10Cl2F2N4O/c1-10(20,6-3-7(12)17-8(13)4-6)11(14,15)9-18-16-5-19(9)2/h3-5,20H,1-2H3
InChIKeyQVEXVXOFNJRWDJ-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.52
Rot. Bonds3

About 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol

2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol (PubChem CID 139350830) has the molecular formula C11H10Cl2F2N4O and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol
PubChem CID139350830
Molecular FormulaC11H10Cl2F2N4O
Molecular Weight323.13 g/mol
Exact Mass322.02
IUPAC Name2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1cnnc1C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H10Cl2F2N4O/c1-10(20,6-3-7(12)17-8(13)4-6)11(14,15)9-18-16-5-19(9)2/h3-5,20H,1-2H3
InChIKeyQVEXVXOFNJRWDJ-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The IUPAC name of 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol (CID 139350830) is 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol.
What is the SMILES notation for 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The canonical SMILES for 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol is Cn1cnnc1C(F)(F)C(C)(O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The InChIKey is QVEXVXOFNJRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O/c1-10(20,6-3-7(12)17-8(13)4-6)11(14,15)9-18-16-5-19(9)2/h3-5,20H,1-2H3.
What are the key properties of 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol?
2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol has a molecular weight of 323.13 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-pyridinyl)-1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-ol is sourced from PubChem (CID 139350830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).