1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol

C7H7ClF2N2O — CID 19074105

IUPAC1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)5-2-11-3-12-6(5)7(8,9)10/h2-4,13H,1H3
InChIKeyWZSJAQBOEISBPR-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.82
Rot. Bonds2

About 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol

1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol (PubChem CID 19074105) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.60 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol
PubChem CID19074105
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.60 g/mol
Exact Mass208.02
IUPAC Name1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)5-2-11-3-12-6(5)7(8,9)10/h2-4,13H,1H3
InChIKeyWZSJAQBOEISBPR-UHFFFAOYSA-N
XLogP1.82
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol?
The IUPAC name of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol (CID 19074105) is 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol is CC(O)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol?
The InChIKey is WZSJAQBOEISBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c1-4(13)5-2-11-3-12-6(5)7(8,9)10/h2-4,13H,1H3.
What are the key properties of 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol?
1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol has a molecular weight of 208.60 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 19074105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).