3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine

C13H17F2NOS — CID 129313102

IUPAC3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine
SMILESCOC(C1=CC=C=C(SCCF)C=C1)C(N)CF
InChIInChI=1S/C13H17F2NOS/c1-17-13(12(16)9-15)10-3-2-4-11(6-5-10)18-8-7-14/h2-3,5-6,12-13H,7-9,16H2,1H3
InChIKeyPPRDEKSJIYEKII-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.54
Rot. Bonds7

About 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine

3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine (PubChem CID 129313102) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine
PubChem CID129313102
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine
SMILESCOC(C1=CC=C=C(SCCF)C=C1)C(N)CF
InChIInChI=1S/C13H17F2NOS/c1-17-13(12(16)9-15)10-3-2-4-11(6-5-10)18-8-7-14/h2-3,5-6,12-13H,7-9,16H2,1H3
InChIKeyPPRDEKSJIYEKII-UHFFFAOYSA-N
XLogP2.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine?
The IUPAC name of 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine (CID 129313102) is 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine.
What is the SMILES notation for 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine?
The canonical SMILES for 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine is COC(C1=CC=C=C(SCCF)C=C1)C(N)CF.
What is the InChIKey of 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine?
The InChIKey is PPRDEKSJIYEKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-17-13(12(16)9-15)10-3-2-4-11(6-5-10)18-8-7-14/h2-3,5-6,12-13H,7-9,16H2,1H3.
What are the key properties of 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine?
3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine has a molecular weight of 273.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[5-(2-fluoroethylsulfanyl)cyclohepta-1,3,4,6-tetraen-1-yl]-1-methoxypropan-2-amine is sourced from PubChem (CID 129313102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).