6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate

C9H16F3NO4S — CID 162358268

IUPAC6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-18(15,16)17-7-5-3-2-4-6-13-8(14)9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyNHXHGSAKUWDMQI-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.20
Rot. Bonds8

About 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate

6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate (PubChem CID 162358268) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate.

Molecular Properties

Compound Name6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate
PubChem CID162358268
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-18(15,16)17-7-5-3-2-4-6-13-8(14)9(10,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyNHXHGSAKUWDMQI-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate?
The IUPAC name of 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate (CID 162358268) is 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate.
What is the SMILES notation for 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate?
The canonical SMILES for 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate is CS(=O)(=O)OCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate?
The InChIKey is NHXHGSAKUWDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-18(15,16)17-7-5-3-2-4-6-13-8(14)9(10,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate?
6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate has a molecular weight of 291.29 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2,2-trifluoroacetyl)amino]hexyl methanesulfonate is sourced from PubChem (CID 162358268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).