3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine

C14H17ClFNO2 — CID 117460257

IUPAC3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
SMILESFc1c(Cl)cc2c(c1CC1CCCNC1)OCCO2
InChIInChI=1S/C14H17ClFNO2/c15-11-7-12-14(19-5-4-18-12)10(13(11)16)6-9-2-1-3-17-8-9/h7,9,17H,1-6,8H2
InChIKeyDDNDKGQVOAZUOZ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.79
Rot. Bonds2

About 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine

3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine (PubChem CID 117460257) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
PubChem CID117460257
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine
SMILESFc1c(Cl)cc2c(c1CC1CCCNC1)OCCO2
InChIInChI=1S/C14H17ClFNO2/c15-11-7-12-14(19-5-4-18-12)10(13(11)16)6-9-2-1-3-17-8-9/h7,9,17H,1-6,8H2
InChIKeyDDNDKGQVOAZUOZ-UHFFFAOYSA-N
XLogP2.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-5-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456202
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456203
3-[(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117452568
3-[(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidine
CID 117385746
3-[(4-chloro-2,6-difluorophenyl)methyl]piperidine
CID 84802944
3-[(4-chloro-2,3,5,6-tetrafluorophenyl)methyl]piperidine
CID 117118055
3-[(2,3,4,5,6-pentafluorophenyl)methyl]piperidine
CID 90697244
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 82498563
6-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376569
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine?
The IUPAC name of 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine (CID 117460257) is 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine.
What is the SMILES notation for 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine?
The canonical SMILES for 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine is Fc1c(Cl)cc2c(c1CC1CCCNC1)OCCO2.
What is the InChIKey of 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine?
The InChIKey is DDNDKGQVOAZUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-11-7-12-14(19-5-4-18-12)10(13(11)16)6-9-2-1-3-17-8-9/h7,9,17H,1-6,8H2.
What are the key properties of 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine?
3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine has a molecular weight of 285.75 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]piperidine is sourced from PubChem (CID 117460257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).