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

C22H26F4N2O2 — CID 18964496

IUPAC2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C22H26F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-8,10-11,13-14,21H,2-6,9,12,15H2,1H3
InChIKeyBVXFTJFMQAWVLO-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.64
Rot. Bonds12

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

2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964496) has the molecular formula C22H26F4N2O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964496
Molecular FormulaC22H26F4N2O2
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C22H26F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-8,10-11,13-14,21H,2-6,9,12,15H2,1H3
InChIKeyBVXFTJFMQAWVLO-UHFFFAOYSA-N
XLogP5.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.64
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-hexylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate (CID 18964496) is 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate is CCCCCCc1cnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is BVXFTJFMQAWVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O2/c1-2-3-4-5-6-17-13-27-20(28-14-17)18-10-7-16(8-11-18)9-12-19(29)30-15-22(25,26)21(23)24/h7-8,10-11,13-14,21H,2-6,9,12,15H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3-tetrafluoropropyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 426.45 g/mol, XLogP of 5.64, 12 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-hexylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).