2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate

C14H17ClFNO2 — CID 39387099

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate
SMILESO=C([O-])C[NH+](Cc1c(F)cccc1Cl)C1CCCC1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-3-7-13(16)11(12)8-17(9-14(18)19)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyIELDCEFWQJFARQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP0.56
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate

2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate (PubChem CID 39387099) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate
PubChem CID39387099
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate
SMILESO=C([O-])C[NH+](Cc1c(F)cccc1Cl)C1CCCC1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-3-7-13(16)11(12)8-17(9-14(18)19)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyIELDCEFWQJFARQ-UHFFFAOYSA-N
XLogP0.56
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate (CID 39387099) is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate is O=C([O-])C[NH+](Cc1c(F)cccc1Cl)C1CCCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate?
The InChIKey is IELDCEFWQJFARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-6-3-7-13(16)11(12)8-17(9-14(18)19)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,18,19).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate?
2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate has a molecular weight of 285.75 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate is sourced from PubChem (CID 39387099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).