2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate

C19H20F4N2O2 — CID 18964465

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C19H20F4N2O2/c1-2-3-14-10-24-17(25-11-14)15-7-4-13(5-8-15)6-9-16(26)27-12-19(22,23)18(20)21/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3
InChIKeyCAARDZDXLPIIPD-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.47
Rot. Bonds9

About 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate

2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964465) has the molecular formula C19H20F4N2O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964465
Molecular FormulaC19H20F4N2O2
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C19H20F4N2O2/c1-2-3-14-10-24-17(25-11-14)15-7-4-13(5-8-15)6-9-16(26)27-12-19(22,23)18(20)21/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3
InChIKeyCAARDZDXLPIIPD-UHFFFAOYSA-N
XLogP4.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate (CID 18964465) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate is CCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is CAARDZDXLPIIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2/c1-2-3-14-10-24-17(25-11-14)15-7-4-13(5-8-15)6-9-16(26)27-12-19(22,23)18(20)21/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 384.37 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).