3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane

C13H15ClFNO — CID 66393290

IUPAC3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(CCl)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15ClFNO/c14-6-9-1-4-13(12(15)5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8H2
InChIKeyWRBXQISNDKFQPJ-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.93
Rot. Bonds2

About 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66393290) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66393290
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(CCl)ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C13H15ClFNO/c14-6-9-1-4-13(12(15)5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8H2
InChIKeyWRBXQISNDKFQPJ-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methanamine
CID 66392437
3-[4-(chloromethyl)-2,6-difluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393291
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
3-[4-(chloromethyl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370754
1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
CID 106587689
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66391530
[5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methanol
CID 66393104
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 115469103

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66393290) is 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1cc(CCl)ccc1N1CC2CCC(C1)O2.
What is the InChIKey of 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is WRBXQISNDKFQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-6-9-1-4-13(12(15)5-9)16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8H2.
What are the key properties of 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 255.72 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-fluorophenyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66393290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).