[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine

C12H18FNO2 — CID 70325845

IUPAC[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine
SMILESCOC1=CCC(F)C=C1C1CCC(CN)O1
InChIInChI=1S/C12H18FNO2/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h4,6,8-9,12H,2-3,5,7,14H2,1H3
InChIKeyAANIYDTZLUDRFM-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.69
Rot. Bonds3

About [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine

[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine (PubChem CID 70325845) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine
PubChem CID70325845
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine
SMILESCOC1=CCC(F)C=C1C1CCC(CN)O1
InChIInChI=1S/C12H18FNO2/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h4,6,8-9,12H,2-3,5,7,14H2,1H3
InChIKeyAANIYDTZLUDRFM-UHFFFAOYSA-N
XLogP1.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine?
The IUPAC name of [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine (CID 70325845) is [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine.
What is the SMILES notation for [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine?
The canonical SMILES for [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine is COC1=CCC(F)C=C1C1CCC(CN)O1.
What is the InChIKey of [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine?
The InChIKey is AANIYDTZLUDRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h4,6,8-9,12H,2-3,5,7,14H2,1H3.
What are the key properties of [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine?
[5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine has a molecular weight of 227.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine is sourced from PubChem (CID 70325845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).