1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine

C10H15F2NS — CID 129313233

IUPAC1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine
SMILESNC(CF)CC1=CCC(SCF)C=C1
InChIInChI=1S/C10H15F2NS/c11-6-9(13)5-8-1-3-10(4-2-8)14-7-12/h1-3,9-10H,4-7,13H2
InChIKeyQRUJOUXBEYTIPT-UHFFFAOYSA-N
MW219.30 g/mol
LogP2.59
Rot. Bonds5

About 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine

1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine (PubChem CID 129313233) has the molecular formula C10H15F2NS and a molecular weight of 219.30 g/mol. Its IUPAC name is 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine
PubChem CID129313233
Molecular FormulaC10H15F2NS
Molecular Weight219.30 g/mol
Exact Mass219.09
IUPAC Name1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine
SMILESNC(CF)CC1=CCC(SCF)C=C1
InChIInChI=1S/C10H15F2NS/c11-6-9(13)5-8-1-3-10(4-2-8)14-7-12/h1-3,9-10H,4-7,13H2
InChIKeyQRUJOUXBEYTIPT-UHFFFAOYSA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine (CID 129313233) is 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine is NC(CF)CC1=CCC(SCF)C=C1.
What is the InChIKey of 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine?
The InChIKey is QRUJOUXBEYTIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NS/c11-6-9(13)5-8-1-3-10(4-2-8)14-7-12/h1-3,9-10H,4-7,13H2.
What are the key properties of 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine?
1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine has a molecular weight of 219.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(fluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-2-amine is sourced from PubChem (CID 129313233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).