methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate

C16H21F2NO2 — CID 67164327

IUPACmethyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate
SMILESCCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)OC
InChIInChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21-2)19-12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15,19H,3-6,9H2,1-2H3
InChIKeyUXKCMQCLEHRUIL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate

methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate (PubChem CID 67164327) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate
PubChem CID67164327
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate
SMILESCCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)OC
InChIInChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21-2)19-12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15,19H,3-6,9H2,1-2H3
InChIKeyUXKCMQCLEHRUIL-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate?
The IUPAC name of methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate (CID 67164327) is methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate.
What is the SMILES notation for methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate?
The canonical SMILES for methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate is CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)OC.
What is the InChIKey of methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate?
The InChIKey is UXKCMQCLEHRUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-3-4-15(16(20)21-2)19-12-6-5-10-7-11(17)8-14(18)13(10)9-12/h7-8,12,15,19H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate?
methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate has a molecular weight of 297.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate is sourced from PubChem (CID 67164327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).