(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H18F3NO — CID 98066971

IUPAC(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H18F3NO/c21-15-3-1-12(2-4-15)13-9-18-5-6-19(10-13)24(18)20(25)14-7-16(22)11-17(23)8-14/h1-4,7-8,11,13,18-19H,5-6,9-10H2/t18-,19-/m1/s1
InChIKeyFXPHNTDMOQHDQC-RTBURBONSA-N
MW345.36 g/mol
LogP4.65
Rot. Bonds2

About (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98066971) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98066971
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1cc(F)cc(F)c1)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H18F3NO/c21-15-3-1-12(2-4-15)13-9-18-5-6-19(10-13)24(18)20(25)14-7-16(22)11-17(23)8-14/h1-4,7-8,11,13,18-19H,5-6,9-10H2/t18-,19-/m1/s1
InChIKeyFXPHNTDMOQHDQC-RTBURBONSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98066971) is (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1cc(F)cc(F)c1)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FXPHNTDMOQHDQC-RTBURBONSA-N. The full InChI is InChI=1S/C20H18F3NO/c21-15-3-1-12(2-4-15)13-9-18-5-6-19(10-13)24(18)20(25)14-7-16(22)11-17(23)8-14/h1-4,7-8,11,13,18-19H,5-6,9-10H2/t18-,19-/m1/s1.
What are the key properties of (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 345.36 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).