5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C10H11FO — CID 140969413

IUPAC5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2C1=CC=CC2F
InChIInChI=1S/C10H11FO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5,7,9H,2-3,6H2
InChIKeyBRBMTRKUMDGFIB-UHFFFAOYSA-N
MW166.20 g/mol
LogP2.19
Rot. Bonds

About 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 140969413) has the molecular formula C10H11FO and a molecular weight of 166.20 g/mol. Its IUPAC name is 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID140969413
Molecular FormulaC10H11FO
Molecular Weight166.20 g/mol
Exact Mass166.08
IUPAC Name5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2C1=CC=CC2F
InChIInChI=1S/C10H11FO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5,7,9H,2-3,6H2
InChIKeyBRBMTRKUMDGFIB-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 140969413) is 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is O=C1CCCC2C1=CC=CC2F.
What is the InChIKey of 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is BRBMTRKUMDGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5,7,9H,2-3,6H2.
What are the key properties of 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 166.20 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 140969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).