N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide

C13H16FNO2 — CID 171475185

IUPACN-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
SMILESCC(=O)NC1C=C(F)C(C)=C2CCCC(=O)C21
InChIInChI=1S/C13H16FNO2/c1-7-9-4-3-5-12(17)13(9)11(6-10(7)14)15-8(2)16/h6,11,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyLQTKTSTUIALCQC-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.04
Rot. Bonds1

About N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide

N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide (PubChem CID 171475185) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
PubChem CID171475185
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC NameN-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
SMILESCC(=O)NC1C=C(F)C(C)=C2CCCC(=O)C21
InChIInChI=1S/C13H16FNO2/c1-7-9-4-3-5-12(17)13(9)11(6-10(7)14)15-8(2)16/h6,11,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyLQTKTSTUIALCQC-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The IUPAC name of N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide (CID 171475185) is N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide.
What is the SMILES notation for N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The canonical SMILES for N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide is CC(=O)NC1C=C(F)C(C)=C2CCCC(=O)C21.
What is the InChIKey of N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
The InChIKey is LQTKTSTUIALCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-7-9-4-3-5-12(17)13(9)11(6-10(7)14)15-8(2)16/h6,11,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide?
N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide has a molecular weight of 237.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methyl-8-oxo-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl)acetamide is sourced from PubChem (CID 171475185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).