(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C14H13ClF3NO2 — CID 63762591

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H13ClF3NO2/c15-6-3-7-1-2-8(4-6)19(7)14(21)9-5-10(16)12(18)13(20)11(9)17/h5-8,20H,1-4H2
InChIKeyQJPFOGGJOUQGNG-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.18
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 63762591) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID63762591
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H13ClF3NO2/c15-6-3-7-1-2-8(4-6)19(7)14(21)9-5-10(16)12(18)13(20)11(9)17/h5-8,20H,1-4H2
InChIKeyQJPFOGGJOUQGNG-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 63762591) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is O=C(c1cc(F)c(F)c(O)c1F)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is QJPFOGGJOUQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO2/c15-6-3-7-1-2-8(4-6)19(7)14(21)9-5-10(16)12(18)13(20)11(9)17/h5-8,20H,1-4H2.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 319.71 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 63762591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).