3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine

C11H12F5NS — CID 66228124

IUPAC3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NS/c1-5(2-3-17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,2-4,17H2,1H3
InChIKeyQJLHZNUKBLGWGZ-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.35
Rot. Bonds5

About 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine

3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine (PubChem CID 66228124) has the molecular formula C11H12F5NS and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
PubChem CID66228124
Molecular FormulaC11H12F5NS
Molecular Weight285.28 g/mol
Exact Mass285.06
IUPAC Name3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NS/c1-5(2-3-17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,2-4,17H2,1H3
InChIKeyQJLHZNUKBLGWGZ-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine (CID 66228124) is 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine?
The InChIKey is QJLHZNUKBLGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NS/c1-5(2-3-17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,2-4,17H2,1H3.
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine?
3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine has a molecular weight of 285.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).