N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine

C16H22F13NOS — CID 101424708

IUPACN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F13NOS/c1-3-5-7-30(8-6-4-2)9-10-32(31)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3
InChIKeyXZZORWCCYOXLFK-UHFFFAOYSA-N
MW523.40 g/mol
LogP6.33
Rot. Bonds14

About N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine

N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine (PubChem CID 101424708) has the molecular formula C16H22F13NOS and a molecular weight of 523.40 g/mol. Its IUPAC name is N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine
PubChem CID101424708
Molecular FormulaC16H22F13NOS
Molecular Weight523.40 g/mol
Exact Mass523.12
IUPAC NameN-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F13NOS/c1-3-5-7-30(8-6-4-2)9-10-32(31)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3
InChIKeyXZZORWCCYOXLFK-UHFFFAOYSA-N
XLogP6.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine (CID 101424708) is N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine is CCCCN(CCCC)CCS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine?
The InChIKey is XZZORWCCYOXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F13NOS/c1-3-5-7-30(8-6-4-2)9-10-32(31)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-10H2,1-2H3.
What are the key properties of N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine?
N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine has a molecular weight of 523.40 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine is sourced from PubChem (CID 101424708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).