3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol

C8H9ClF2N2O — CID 104858441

IUPAC3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1ccnc(Cl)c1
InChIInChI=1S/C8H9ClF2N2O/c9-7-3-6(1-2-12-7)13-4-8(10,11)5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKeyISEIXJYNFIEDJR-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.77
Rot. Bonds4

About 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol

3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol (PubChem CID 104858441) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol
PubChem CID104858441
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1ccnc(Cl)c1
InChIInChI=1S/C8H9ClF2N2O/c9-7-3-6(1-2-12-7)13-4-8(10,11)5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKeyISEIXJYNFIEDJR-UHFFFAOYSA-N
XLogP1.77
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol (CID 104858441) is 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNc1ccnc(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is ISEIXJYNFIEDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c9-7-3-6(1-2-12-7)13-4-8(10,11)5-14/h1-3,14H,4-5H2,(H,12,13).
What are the key properties of 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol?
3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 222.62 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104858441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).