1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine

C10H10F13NOS — CID 87198529

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
SMILESCC(N)S(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c1-4(24)26(25)3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4H,2-3,24H2,1H3
InChIKeyXRXDPQOYKWXFHQ-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.17
Rot. Bonds8

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine (PubChem CID 87198529) has the molecular formula C10H10F13NOS and a molecular weight of 439.24 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
PubChem CID87198529
Molecular FormulaC10H10F13NOS
Molecular Weight439.24 g/mol
Exact Mass439.03
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine
SMILESCC(N)S(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NOS/c1-4(24)26(25)3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4H,2-3,24H2,1H3
InChIKeyXRXDPQOYKWXFHQ-UHFFFAOYSA-N
XLogP4.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl-methyl-sulfanylidene-λ4-sulfane
CID 126510344
methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
CID 10219307
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfinyl)propanoic acid
CID 163324198
1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol
CID 11468798
2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine
CID 19043786
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-amine
CID 2783341
7-[diamino(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)silyl]-1,1,1,2,2,3,3,4,4,5,5-undecafluoroheptane
CID 172814135
1,1,1,2,2,3,3,4,4,5,5,6,6,10,10,11,11,12,12,13,13,14,14,15,15,15-hexacosafluoro-7-methylpentadecane
CID 131700766
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine (CID 87198529) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine is CC(N)S(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
The InChIKey is XRXDPQOYKWXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13NOS/c1-4(24)26(25)3-2-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4H,2-3,24H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine has a molecular weight of 439.24 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)ethanamine is sourced from PubChem (CID 87198529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).