(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate

C21H19F2NO3 — CID 167981791

IUPAC(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate
SMILESO=C(OCC12C3CCC(CC31)C2(F)F)c1ccccc1Oc1ccncc1
InChIInChI=1S/C21H19F2NO3/c22-21(23)13-5-6-16-17(11-13)20(16,21)12-26-19(25)15-3-1-2-4-18(15)27-14-7-9-24-10-8-14/h1-4,7-10,13,16-17H,5-6,11-12H2
InChIKeyCABGHGALGLJINL-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.71
Rot. Bonds5

About (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate

(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate (PubChem CID 167981791) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate.

Molecular Properties

Compound Name(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate
PubChem CID167981791
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate
SMILESO=C(OCC12C3CCC(CC31)C2(F)F)c1ccccc1Oc1ccncc1
InChIInChI=1S/C21H19F2NO3/c22-21(23)13-5-6-16-17(11-13)20(16,21)12-26-19(25)15-3-1-2-4-18(15)27-14-7-9-24-10-8-14/h1-4,7-10,13,16-17H,5-6,11-12H2
InChIKeyCABGHGALGLJINL-UHFFFAOYSA-N
XLogP4.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate with MolForge

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Related Compounds

(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 167924136
(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl quinoline-3-carboxylate
CID 167788318
(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 3-(pyrimidin-2-ylamino)benzoate
CID 167868175
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498230
phenyl 2-phenoxybenzoate
CID 2471273
[2-(ethylamino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498337
2-(2-fluorophenoxy)ethyl 2-phenoxypyridine-3-carboxylate
CID 39902767
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498559
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353

Frequently Asked Questions

What is the IUPAC name of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate?
The IUPAC name of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate (CID 167981791) is (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate.
What is the SMILES notation for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate?
The canonical SMILES for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate is O=C(OCC12C3CCC(CC31)C2(F)F)c1ccccc1Oc1ccncc1.
What is the InChIKey of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate?
The InChIKey is CABGHGALGLJINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3/c22-21(23)13-5-6-16-17(11-13)20(16,21)12-26-19(25)15-3-1-2-4-18(15)27-14-7-9-24-10-8-14/h1-4,7-10,13,16-17H,5-6,11-12H2.
What are the key properties of (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate?
(8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate has a molecular weight of 371.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-difluoro-1-tricyclo[3.2.1.02,7]octanyl)methyl 2-pyridin-4-yloxybenzoate is sourced from PubChem (CID 167981791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).