(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one

C16H19FO2 — CID 69270321

IUPAC(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@]1(C)C(=O)C=C(O)c2cc(F)ccc21
InChIInChI=1S/C16H19FO2/c1-10(2)6-7-16(3)13-5-4-11(17)8-12(13)14(18)9-15(16)19/h4-5,8-10,18H,6-7H2,1-3H3/t16-/m0/s1
InChIKeyXNESXLAABMDYAW-INIZCTEOSA-N
MW262.32 g/mol
LogP4.00
Rot. Bonds3

About (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one

(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (PubChem CID 69270321) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.

Molecular Properties

Compound Name(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
PubChem CID69270321
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@]1(C)C(=O)C=C(O)c2cc(F)ccc21
InChIInChI=1S/C16H19FO2/c1-10(2)6-7-16(3)13-5-4-11(17)8-12(13)14(18)9-15(16)19/h4-5,8-10,18H,6-7H2,1-3H3/t16-/m0/s1
InChIKeyXNESXLAABMDYAW-INIZCTEOSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The IUPAC name of (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (CID 69270321) is (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.
What is the SMILES notation for (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The canonical SMILES for (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is CC(C)CC[C@]1(C)C(=O)C=C(O)c2cc(F)ccc21.
What is the InChIKey of (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The InChIKey is XNESXLAABMDYAW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FO2/c1-10(2)6-7-16(3)13-5-4-11(17)8-12(13)14(18)9-15(16)19/h4-5,8-10,18H,6-7H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
(1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one has a molecular weight of 262.32 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-fluoro-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is sourced from PubChem (CID 69270321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).