2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid

C16H21F2NO2 — CID 67547942

IUPAC2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C1CCc2cc(F)cc(F)c2C1
InChIInChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21)19(2)12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJNAXWMHKHPUZIT-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.01
Rot. Bonds5

About 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid

2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid (PubChem CID 67547942) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid
PubChem CID67547942
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C1CCc2cc(F)cc(F)c2C1
InChIInChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21)19(2)12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyJNAXWMHKHPUZIT-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid?
The IUPAC name of 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid (CID 67547942) is 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid.
What is the SMILES notation for 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid?
The canonical SMILES for 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid is CCCC(C(=O)O)N(C)C1CCc2cc(F)cc(F)c2C1.
What is the InChIKey of 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid?
The InChIKey is JNAXWMHKHPUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21)19(2)12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid?
2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]pentanoic acid is sourced from PubChem (CID 67547942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).