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

C13H20FNOS — CID 134316545

IUPAC3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESC=CCSC1C=CC(C(OC)C(N)CF)=CC1
InChIInChI=1S/C13H20FNOS/c1-3-8-17-11-6-4-10(5-7-11)13(16-2)12(15)9-14/h3-6,11-13H,1,7-9,15H2,2H3
InChIKeyUHTLTDGIPALKAU-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.47
Rot. Bonds7

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

3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine (PubChem CID 134316545) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
PubChem CID134316545
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESC=CCSC1C=CC(C(OC)C(N)CF)=CC1
InChIInChI=1S/C13H20FNOS/c1-3-8-17-11-6-4-10(5-7-11)13(16-2)12(15)9-14/h3-6,11-13H,1,7-9,15H2,2H3
InChIKeyUHTLTDGIPALKAU-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine (CID 134316545) is 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine is C=CCSC1C=CC(C(OC)C(N)CF)=CC1.
What is the InChIKey of 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
The InChIKey is UHTLTDGIPALKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-3-8-17-11-6-4-10(5-7-11)13(16-2)12(15)9-14/h3-6,11-13H,1,7-9,15H2,2H3.
What are the key properties of 3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine?
3-fluoro-1-methoxy-1-(4-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine has a molecular weight of 257.37 g/mol, XLogP of 2.47, 7 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-prop-2-enylsulfanylcyclohexa-1,5-dien-1-yl)propan-2-amine is sourced from PubChem (CID 134316545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).