[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine

C13H20FNO — CID 134408199

IUPAC[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine
SMILESCC1=CCC([C@H]2CCC[C@@H](CN)O2)C=C1F
InChIInChI=1S/C13H20FNO/c1-9-5-6-10(7-12(9)14)13-4-2-3-11(8-15)16-13/h5,7,10-11,13H,2-4,6,8,15H2,1H3/t10?,11-,13+/m0/s1
InChIKeyRREULHNOBLKSNR-QMDRTORHSA-N
MW225.31 g/mol
LogP2.70
Rot. Bonds2

About [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine

[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine (PubChem CID 134408199) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine
PubChem CID134408199
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine
SMILESCC1=CCC([C@H]2CCC[C@@H](CN)O2)C=C1F
InChIInChI=1S/C13H20FNO/c1-9-5-6-10(7-12(9)14)13-4-2-3-11(8-15)16-13/h5,7,10-11,13H,2-4,6,8,15H2,1H3/t10?,11-,13+/m0/s1
InChIKeyRREULHNOBLKSNR-QMDRTORHSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine?
The IUPAC name of [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine (CID 134408199) is [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine.
What is the SMILES notation for [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine?
The canonical SMILES for [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine is CC1=CCC([C@H]2CCC[C@@H](CN)O2)C=C1F.
What is the InChIKey of [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine?
The InChIKey is RREULHNOBLKSNR-QMDRTORHSA-N. The full InChI is InChI=1S/C13H20FNO/c1-9-5-6-10(7-12(9)14)13-4-2-3-11(8-15)16-13/h5,7,10-11,13H,2-4,6,8,15H2,1H3/t10?,11-,13+/m0/s1.
What are the key properties of [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine?
[(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine has a molecular weight of 225.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(3-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methanamine is sourced from PubChem (CID 134408199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).