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(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate

C20H19F2N3O2 — CID 167868175

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate
SMILESO=C(OCC12C3CCC(CC31)C2(F)F)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C20H19F2N3O2/c21-20(22)13-5-6-15-16(10-13)19(15,20)11-27-17(26)12-3-1-4-14(9-12)25-18-23-7-2-8-24-18/h1-4,7-9,13,15-16H,5-6,10-11H2,(H,23,24,25)
InChIKeyWFPRXLVCIUKXOD-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.06
Rot. Bonds5

About (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate

(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate (PubChem CID 167868175) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate.

Molecular Properties

Compound Name(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate
PubChem CID167868175
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate
SMILESO=C(OCC12C3CCC(CC31)C2(F)F)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C20H19F2N3O2/c21-20(22)13-5-6-15-16(10-13)19(15,20)11-27-17(26)12-3-1-4-14(9-12)25-18-23-7-2-8-24-18/h1-4,7-9,13,15-16H,5-6,10-11H2,(H,23,24,25)
InChIKeyWFPRXLVCIUKXOD-UHFFFAOYSA-N
XLogP4.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate?
The IUPAC name of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate (CID 167868175) is (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate.
What is the SMILES notation for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate?
The canonical SMILES for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate is O=C(OCC12C3CCC(CC31)C2(F)F)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate?
The InChIKey is WFPRXLVCIUKXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c21-20(22)13-5-6-15-16(10-13)19(15,20)11-27-17(26)12-3-1-4-14(9-12)25-18-23-7-2-8-24-18/h1-4,7-9,13,15-16H,5-6,10-11H2,(H,23,24,25).
What are the key properties of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate?
(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate has a molecular weight of 371.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate is sourced from PubChem (CID 167868175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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