[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol

C12H19FO2 — CID 23215678

IUPAC[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol
SMILESOCC1CC(F)C(CO)C2CC=CCC12
InChIInChI=1S/C12H19FO2/c13-12-5-8(6-14)9-3-1-2-4-10(9)11(12)7-15/h1-2,8-12,14-15H,3-7H2
InChIKeyYDJDYVGIBKSKJK-UHFFFAOYSA-N
MW214.28 g/mol
LogP1.53
Rot. Bonds2

About [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol

[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 23215678) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID23215678
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol
SMILESOCC1CC(F)C(CO)C2CC=CCC12
InChIInChI=1S/C12H19FO2/c13-12-5-8(6-14)9-3-1-2-4-10(9)11(12)7-15/h1-2,8-12,14-15H,3-7H2
InChIKeyYDJDYVGIBKSKJK-UHFFFAOYSA-N
XLogP1.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol?
The IUPAC name of [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol (CID 23215678) is [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol.
What is the SMILES notation for [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol?
The canonical SMILES for [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol is OCC1CC(F)C(CO)C2CC=CCC12.
What is the InChIKey of [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol?
The InChIKey is YDJDYVGIBKSKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c13-12-5-8(6-14)9-3-1-2-4-10(9)11(12)7-15/h1-2,8-12,14-15H,3-7H2.
What are the key properties of [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol?
[3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 214.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxymethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 23215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).