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

C7H7ClF3N3O — CID 102677454

IUPAC3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1ncncc1Cl)C(F)(F)F
InChIInChI=1S/C7H7ClF3N3O/c8-4-1-12-3-14-6(4)13-2-5(15)7(9,10)11/h1,3,5,15H,2H2,(H,12,13,14)
InChIKeyZSBFVHDHDBSCLE-UHFFFAOYSA-N
MW241.60 g/mol
LogP1.47
Rot. Bonds3

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

3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 102677454) has the molecular formula C7H7ClF3N3O and a molecular weight of 241.60 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID102677454
Molecular FormulaC7H7ClF3N3O
Molecular Weight241.60 g/mol
Exact Mass241.02
IUPAC Name3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1ncncc1Cl)C(F)(F)F
InChIInChI=1S/C7H7ClF3N3O/c8-4-1-12-3-14-6(4)13-2-5(15)7(9,10)11/h1,3,5,15H,2H2,(H,12,13,14)
InChIKeyZSBFVHDHDBSCLE-UHFFFAOYSA-N
XLogP1.47
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 51.47
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]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 102677454) is 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol is OC(CNc1ncncc1Cl)C(F)(F)F.
What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZSBFVHDHDBSCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O/c8-4-1-12-3-14-6(4)13-2-5(15)7(9,10)11/h1,3,5,15H,2H2,(H,12,13,14).
What are the key properties of 3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(5-chloropyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 241.60 g/mol, XLogP of 1.47, 3 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]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 102677454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).