3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine

C13H22FNOS — CID 134316565

IUPAC3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESCOC(C1=CCC(SC(C)C)C=C1)C(N)CF
InChIInChI=1S/C13H22FNOS/c1-9(2)17-11-6-4-10(5-7-11)13(16-3)12(15)8-14/h4-6,9,11-13H,7-8,15H2,1-3H3
InChIKeyQVWLRLOZMVIFBW-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.69
Rot. Bonds6

About 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine

3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine (PubChem CID 134316565) has the molecular formula C13H22FNOS and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
PubChem CID134316565
Molecular FormulaC13H22FNOS
Molecular Weight259.39 g/mol
Exact Mass259.14
IUPAC Name3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESCOC(C1=CCC(SC(C)C)C=C1)C(N)CF
InChIInChI=1S/C13H22FNOS/c1-9(2)17-11-6-4-10(5-7-11)13(16-3)12(15)8-14/h4-6,9,11-13H,7-8,15H2,1-3H3
InChIKeyQVWLRLOZMVIFBW-UHFFFAOYSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine (CID 134316565) is 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine is COC(C1=CCC(SC(C)C)C=C1)C(N)CF.
What is the InChIKey of 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The InChIKey is QVWLRLOZMVIFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNOS/c1-9(2)17-11-6-4-10(5-7-11)13(16-3)12(15)8-14/h4-6,9,11-13H,7-8,15H2,1-3H3.
What are the key properties of 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine has a molecular weight of 259.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-(4-propan-2-ylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine is sourced from PubChem (CID 134316565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).