2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine

C12H13ClFNO2 — CID 117397554

IUPAC2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESFc1c(CC2CCCN2)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H13ClFNO2/c13-10-11(14)7(4-8-2-1-3-15-8)5-9-12(10)17-6-16-9/h5,8,15H,1-4,6H2
InChIKeyBCBBDGFULDFZMD-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.50
Rot. Bonds2

About 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine

2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine (PubChem CID 117397554) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
PubChem CID117397554
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
SMILESFc1c(CC2CCCN2)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H13ClFNO2/c13-10-11(14)7(4-8-2-1-3-15-8)5-9-12(10)17-6-16-9/h5,8,15H,1-4,6H2
InChIKeyBCBBDGFULDFZMD-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(3-chloro-2,4,5-trifluorophenyl)methyl]piperidine
CID 117118178
2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117385517
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
6-chloro-2,3-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117372352
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
2-chloro-6-fluoro-3-methyl-5-(pyrrolidin-2-ylmethyl)phenol
CID 117361291
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine (CID 117397554) is 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine is Fc1c(CC2CCCN2)cc2c(c1Cl)OCO2.
What is the InChIKey of 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
The InChIKey is BCBBDGFULDFZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-10-11(14)7(4-8-2-1-3-15-8)5-9-12(10)17-6-16-9/h5,8,15H,1-4,6H2.
What are the key properties of 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine?
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine has a molecular weight of 257.69 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine is sourced from PubChem (CID 117397554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).