3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine

C21H25F2NO — CID 143333601

IUPAC3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine
SMILESCOC1C(CCCC2=CC=C(F)C=CC2)C(C)N1c1ccc(F)cc1
InChIInChI=1S/C21H25F2NO/c1-15-20(8-4-6-16-5-3-7-17(22)10-9-16)21(25-2)24(15)19-13-11-18(23)12-14-19/h3,7,9-15,20-21H,4-6,8H2,1-2H3
InChIKeyWKQXFGPNRZUGDL-UHFFFAOYSA-N
MW345.43 g/mol
LogP5.53
Rot. Bonds6

About 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine

3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine (PubChem CID 143333601) has the molecular formula C21H25F2NO and a molecular weight of 345.43 g/mol. Its IUPAC name is 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine.

Molecular Properties

Compound Name3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine
PubChem CID143333601
Molecular FormulaC21H25F2NO
Molecular Weight345.43 g/mol
Exact Mass345.19
IUPAC Name3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine
SMILESCOC1C(CCCC2=CC=C(F)C=CC2)C(C)N1c1ccc(F)cc1
InChIInChI=1S/C21H25F2NO/c1-15-20(8-4-6-16-5-3-7-17(22)10-9-16)21(25-2)24(15)19-13-11-18(23)12-14-19/h3,7,9-15,20-21H,4-6,8H2,1-2H3
InChIKeyWKQXFGPNRZUGDL-UHFFFAOYSA-N
XLogP5.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine?
The IUPAC name of 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine (CID 143333601) is 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine.
What is the SMILES notation for 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine?
The canonical SMILES for 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine is COC1C(CCCC2=CC=C(F)C=CC2)C(C)N1c1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine?
The InChIKey is WKQXFGPNRZUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO/c1-15-20(8-4-6-16-5-3-7-17(22)10-9-16)21(25-2)24(15)19-13-11-18(23)12-14-19/h3,7,9-15,20-21H,4-6,8H2,1-2H3.
What are the key properties of 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine?
3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine has a molecular weight of 345.43 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorocyclohepta-1,3,5-trien-1-yl)propyl]-1-(4-fluorophenyl)-2-methoxy-4-methylazetidine is sourced from PubChem (CID 143333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).