butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene

C20H35FO2 — CID 143917260

IUPACbutane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC.CC[C@@H](O)CF.COc1cccc2c1CC[C@H](C)C2
InChIInChI=1S/C12H16O.C4H9FO.C4H10/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-2-4(6)3-5;1-3-4-2/h3-5,9H,6-8H2,1-2H3;4,6H,2-3H2,1H3;3-4H2,1-2H3/t9-;4-;/m01./s1
InChIKeyPHODLYPHGVCIKO-OJJXPSHCSA-N
MW326.50 g/mol
LogP5.35
Rot. Bonds4

About butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene

butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 143917260) has the molecular formula C20H35FO2 and a molecular weight of 326.50 g/mol. Its IUPAC name is butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebutane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID143917260
Molecular FormulaC20H35FO2
Molecular Weight326.50 g/mol
Exact Mass326.26
IUPAC Namebutane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCC.CC[C@@H](O)CF.COc1cccc2c1CC[C@H](C)C2
InChIInChI=1S/C12H16O.C4H9FO.C4H10/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-2-4(6)3-5;1-3-4-2/h3-5,9H,6-8H2,1-2H3;4,6H,2-3H2,1H3;3-4H2,1-2H3/t9-;4-;/m01./s1
InChIKeyPHODLYPHGVCIKO-OJJXPSHCSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene (CID 143917260) is butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene is CCCC.CC[C@@H](O)CF.COc1cccc2c1CC[C@H](C)C2.
What is the InChIKey of butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PHODLYPHGVCIKO-OJJXPSHCSA-N. The full InChI is InChI=1S/C12H16O.C4H9FO.C4H10/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-2-4(6)3-5;1-3-4-2/h3-5,9H,6-8H2,1-2H3;4,6H,2-3H2,1H3;3-4H2,1-2H3/t9-;4-;/m01./s1.
What are the key properties of butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene?
butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 326.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2R)-1-fluorobutan-2-ol;(2S)-5-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 143917260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).