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

C12H22ClF6NO5S3 — CID 126660355

IUPAC1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCCS(Cl)(CC)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22ClF6NO5S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10H,3-8,20H2,1-2H3
InChIKeyXRLKKLBOGLIOND-UHFFFAOYSA-N
MW505.95 g/mol
LogP2.91
Rot. Bonds11

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

1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (PubChem CID 126660355) has the molecular formula C12H22ClF6NO5S3 and a molecular weight of 505.95 g/mol. Its IUPAC name is 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
PubChem CID126660355
Molecular FormulaC12H22ClF6NO5S3
Molecular Weight505.95 g/mol
Exact Mass505.03
IUPAC Name1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine
SMILESCCS(Cl)(CC)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22ClF6NO5S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10H,3-8,20H2,1-2H3
InChIKeyXRLKKLBOGLIOND-UHFFFAOYSA-N
XLogP2.91
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 52.91
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-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The IUPAC name of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine (CID 126660355) is 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The canonical SMILES for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is CCS(Cl)(CC)CCOCC(N)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
The InChIKey is XRLKKLBOGLIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF6NO5S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10H,3-8,20H2,1-2H3.
What are the key properties of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine?
1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine has a molecular weight of 505.95 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-amine is sourced from PubChem (CID 126660355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).