2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

C15H12F5N3O — CID 123189877

IUPAC2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILES[H]/N=C/c1cc(F)c(F)cc1Nc1cncc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C15H12F5N3O/c1-14(24,15(18,19)20)9-3-10(7-22-6-9)23-13-4-12(17)11(16)2-8(13)5-21/h2-7,21,23-24H,1H3/b21-5+
InChIKeyLUBGBXJBQJIXRM-IGCPIRJNSA-N
MW345.27 g/mol
LogP3.87
Rot. Bonds4

About 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123189877) has the molecular formula C15H12F5N3O and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123189877
Molecular FormulaC15H12F5N3O
Molecular Weight345.27 g/mol
Exact Mass345.09
IUPAC Name2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILES[H]/N=C/c1cc(F)c(F)cc1Nc1cncc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C15H12F5N3O/c1-14(24,15(18,19)20)9-3-10(7-22-6-9)23-13-4-12(17)11(16)2-8(13)5-21/h2-7,21,23-24H,1H3/b21-5+
InChIKeyLUBGBXJBQJIXRM-IGCPIRJNSA-N
XLogP3.87
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 123189877) is 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is [H]/N=C/c1cc(F)c(F)cc1Nc1cncc(C(C)(O)C(F)(F)F)c1.
What is the InChIKey of 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LUBGBXJBQJIXRM-IGCPIRJNSA-N. The full InChI is InChI=1S/C15H12F5N3O/c1-14(24,15(18,19)20)9-3-10(7-22-6-9)23-13-4-12(17)11(16)2-8(13)5-21/h2-7,21,23-24H,1H3/b21-5+.
What are the key properties of 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 345.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5-difluoro-2-methanimidoylanilino)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123189877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).