1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate

C33H39F5N2O3 — CID 23225924

IUPAC1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1F
InChIInChI=1S/C33H39F5N2O3/c1-3-5-7-9-11-27(34)22-42-29-18-17-25(19-28(29)35)31-39-20-26(21-40-31)23-13-15-24(16-14-23)32(41)43-30(33(36,37)38)12-10-8-6-4-2/h13-21,27,30H,3-12,22H2,1-2H3
InChIKeyIDKHNCXVVGBGDH-UHFFFAOYSA-N
MW606.68 g/mol
LogP9.70
Rot. Bonds17

About 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate

1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate (PubChem CID 23225924) has the molecular formula C33H39F5N2O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
PubChem CID23225924
Molecular FormulaC33H39F5N2O3
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Name1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1F
InChIInChI=1S/C33H39F5N2O3/c1-3-5-7-9-11-27(34)22-42-29-18-17-25(19-28(29)35)31-39-20-26(21-40-31)23-13-15-24(16-14-23)32(41)43-30(33(36,37)38)12-10-8-6-4-2/h13-21,27,30H,3-12,22H2,1-2H3
InChIKeyIDKHNCXVVGBGDH-UHFFFAOYSA-N
XLogP9.70
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate (CID 23225924) is 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate is CCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cn2)cc1F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The InChIKey is IDKHNCXVVGBGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F5N2O3/c1-3-5-7-9-11-27(34)22-42-29-18-17-25(19-28(29)35)31-39-20-26(21-40-31)23-13-15-24(16-14-23)32(41)43-30(33(36,37)38)12-10-8-6-4-2/h13-21,27,30H,3-12,22H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate has a molecular weight of 606.68 g/mol, XLogP of 9.70, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 23225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).