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

C21H24F4N2O2 — CID 18964519

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C21H24F4N2O2/c1-2-3-4-5-16-12-26-19(27-13-16)17-9-6-15(7-10-17)8-11-18(28)29-14-21(24,25)20(22)23/h6-7,9-10,12-13,20H,2-5,8,11,14H2,1H3
InChIKeyYVLGBBOENAKOQG-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.25
Rot. Bonds11

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

2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964519) has the molecular formula C21H24F4N2O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964519
Molecular FormulaC21H24F4N2O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C21H24F4N2O2/c1-2-3-4-5-16-12-26-19(27-13-16)17-9-6-15(7-10-17)8-11-18(28)29-14-21(24,25)20(22)23/h6-7,9-10,12-13,20H,2-5,8,11,14H2,1H3
InChIKeyYVLGBBOENAKOQG-UHFFFAOYSA-N
XLogP5.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate (CID 18964519) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate is CCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is YVLGBBOENAKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O2/c1-2-3-4-5-16-12-26-19(27-13-16)17-9-6-15(7-10-17)8-11-18(28)29-14-21(24,25)20(22)23/h6-7,9-10,12-13,20H,2-5,8,11,14H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 412.43 g/mol, XLogP of 5.25, 11 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-pentylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).