2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate

C13H12F2NO3- — CID 19434518

IUPAC2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate
SMILESO=CN(CC(=O)[O-])C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C13H13F2NO3/c14-9-3-8-4-10(16(7-17)6-13(18)19)1-2-11(8)12(15)5-9/h3,5,7,10H,1-2,4,6H2,(H,18,19)/p-1
InChIKeyLTIPZUAKDIGFHQ-UHFFFAOYSA-M
MW268.24 g/mol
LogP0.03
Rot. Bonds4

About 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate

2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate (PubChem CID 19434518) has the molecular formula C13H12F2NO3- and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate.

Molecular Properties

Compound Name2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate
PubChem CID19434518
Molecular FormulaC13H12F2NO3-
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate
SMILESO=CN(CC(=O)[O-])C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C13H13F2NO3/c14-9-3-8-4-10(16(7-17)6-13(18)19)1-2-11(8)12(15)5-9/h3,5,7,10H,1-2,4,6H2,(H,18,19)/p-1
InChIKeyLTIPZUAKDIGFHQ-UHFFFAOYSA-M
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate?
The IUPAC name of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate (CID 19434518) is 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate.
What is the SMILES notation for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate?
The canonical SMILES for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate is O=CN(CC(=O)[O-])C1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate?
The InChIKey is LTIPZUAKDIGFHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F2NO3/c14-9-3-8-4-10(16(7-17)6-13(18)19)1-2-11(8)12(15)5-9/h3,5,7,10H,1-2,4,6H2,(H,18,19)/p-1.
What are the key properties of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate?
2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate has a molecular weight of 268.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate is sourced from PubChem (CID 19434518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).