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

C13H13F2NO3 — CID 19434519

IUPAC2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid
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)
InChIKeyLTIPZUAKDIGFHQ-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.37
Rot. Bonds4

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

2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid (PubChem CID 19434519) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid
PubChem CID19434519
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid
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)
InChIKeyLTIPZUAKDIGFHQ-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid
CID 19434530
2-[(6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid
CID 19434544
2-[(5,7-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 19434551
2-[(4,6-difluoro-2,3-dihydro-1H-inden-2-yl)-formylamino]acetic acid
CID 19434562
Ethyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetate
CID 19699274
Ethyl [(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)(formyl)amino]acetate
CID 19699354
N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 19699612
N-(1-cyano-2-oxoethenyl)-N-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]formamide
CID 22862753
2-[(7-Fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]butanoic acid
CID 53638085
(S)-N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
CID 53685709
[(6,8-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino] acetate
CID 53705518
2-[(5,7-Difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]butanoic acid
CID 53886514

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid?
The IUPAC name of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid (CID 19434519) is 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid.
What is the SMILES notation for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid?
The canonical SMILES for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid 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]acetic acid?
The InChIKey is LTIPZUAKDIGFHQ-UHFFFAOYSA-N. 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).
What are the key properties of 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid?
2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid has a molecular weight of 269.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-formylamino]acetic acid is sourced from PubChem (CID 19434519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).