2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

C9H11ClF3N3O — CID 82460849

IUPAC2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C9H11ClF3N3O/c1-2-5(4-17)14-7-3-6(9(11,12)13)15-8(10)16-7/h3,5,17H,2,4H2,1H3,(H,14,15,16)
InChIKeyMWOOHQMUNOAIGY-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.33
Rot. Bonds4

About 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol

2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 82460849) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
PubChem CID82460849
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C9H11ClF3N3O/c1-2-5(4-17)14-7-3-6(9(11,12)13)15-8(10)16-7/h3,5,17H,2,4H2,1H3,(H,14,15,16)
InChIKeyMWOOHQMUNOAIGY-UHFFFAOYSA-N
XLogP2.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol (CID 82460849) is 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is CCC(CO)Nc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is MWOOHQMUNOAIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-2-5(4-17)14-7-3-6(9(11,12)13)15-8(10)16-7/h3,5,17H,2,4H2,1H3,(H,14,15,16).
What are the key properties of 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol?
2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 269.65 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 82460849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).