1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

C8H12Cl3F6NO5S3 — CID 126660479

IUPAC1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESNC(COCCS(Cl)(Cl)Cl)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12Cl3F6NO5S3/c9-24(10,11)2-1-23-4-5(18)3-6(25(19,20)7(12,13)14)26(21,22)8(15,16)17/h5-6H,1-4,18H2
InChIKeyJDFMINFNGGDCPV-UHFFFAOYSA-N
MW518.73 g/mol
LogP3.18
Rot. Bonds9

About 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine

1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (PubChem CID 126660479) has the molecular formula C8H12Cl3F6NO5S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
PubChem CID126660479
Molecular FormulaC8H12Cl3F6NO5S3
Molecular Weight518.73 g/mol
Exact Mass516.88
IUPAC Name1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESNC(COCCS(Cl)(Cl)Cl)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12Cl3F6NO5S3/c9-24(10,11)2-1-23-4-5(18)3-6(25(19,20)7(12,13)14)26(21,22)8(15,16)17/h5-6H,1-4,18H2
InChIKeyJDFMINFNGGDCPV-UHFFFAOYSA-N
XLogP3.18
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The IUPAC name of 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (CID 126660479) is 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The canonical SMILES for 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is NC(COCCS(Cl)(Cl)Cl)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The InChIKey is JDFMINFNGGDCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3F6NO5S3/c9-24(10,11)2-1-23-4-5(18)3-6(25(19,20)7(12,13)14)26(21,22)8(15,16)17/h5-6H,1-4,18H2.
What are the key properties of 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine has a molecular weight of 518.73 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trichloro-λ4-sulfanyl)ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is sourced from PubChem (CID 126660479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).