3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol

C13H17ClFN3O — CID 123909721

IUPAC3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
SMILES[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1Cl
InChIInChI=1S/C13H17ClFN3O/c1-13(2,3)10(5-6-19)17-12-8(15)7-9(16-4)11(14)18-12/h7,10,19H,5-6H2,1-3H3,(H,17,18)
InChIKeyJAHCNMGPSGXOFR-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.63
Rot. Bonds4

About 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol

3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol (PubChem CID 123909721) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
PubChem CID123909721
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
SMILES[C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1Cl
InChIInChI=1S/C13H17ClFN3O/c1-13(2,3)10(5-6-19)17-12-8(15)7-9(16-4)11(14)18-12/h7,10,19H,5-6H2,1-3H3,(H,17,18)
InChIKeyJAHCNMGPSGXOFR-UHFFFAOYSA-N
XLogP3.63
TPSA49.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol (CID 123909721) is 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol is [C-]#[N+]c1cc(F)c(NC(CCO)C(C)(C)C)nc1Cl.
What is the InChIKey of 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The InChIKey is JAHCNMGPSGXOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-13(2,3)10(5-6-19)17-12-8(15)7-9(16-4)11(14)18-12/h7,10,19H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol has a molecular weight of 285.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 123909721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).