5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one

C14H13FN2O — CID 102411424

IUPAC5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cccc(F)c2CCC1Cn1ccnc1
InChIInChI=1S/C14H13FN2O/c15-13-3-1-2-12-11(13)5-4-10(14(12)18)8-17-7-6-16-9-17/h1-3,6-7,9-10H,4-5,8H2
InChIKeyRSPPREFZAYQLJO-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.47
Rot. Bonds2

About 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one

5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 102411424) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID102411424
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cccc(F)c2CCC1Cn1ccnc1
InChIInChI=1S/C14H13FN2O/c15-13-3-1-2-12-11(13)5-4-10(14(12)18)8-17-7-6-16-9-17/h1-3,6-7,9-10H,4-5,8H2
InChIKeyRSPPREFZAYQLJO-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 102411424) is 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2cccc(F)c2CCC1Cn1ccnc1.
What is the InChIKey of 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RSPPREFZAYQLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c15-13-3-1-2-12-11(13)5-4-10(14(12)18)8-17-7-6-16-9-17/h1-3,6-7,9-10H,4-5,8H2.
What are the key properties of 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 244.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 102411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).