3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

C7H8ClF2N3O — CID 102975978

IUPAC3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1ncncc1Cl
InChIInChI=1S/C7H8ClF2N3O/c8-5-1-11-4-13-6(5)12-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13)
InChIKeyZTTYRIJMHAAEBU-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.17
Rot. Bonds4

About 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 102975978) has the molecular formula C7H8ClF2N3O and a molecular weight of 223.61 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID102975978
Molecular FormulaC7H8ClF2N3O
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1ncncc1Cl
InChIInChI=1S/C7H8ClF2N3O/c8-5-1-11-4-13-6(5)12-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13)
InChIKeyZTTYRIJMHAAEBU-UHFFFAOYSA-N
XLogP1.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 102975978) is 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNc1ncncc1Cl.
What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is ZTTYRIJMHAAEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O/c8-5-1-11-4-13-6(5)12-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13).
What are the key properties of 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 223.61 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 102975978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).