N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine

C10H16F7NO2S — CID 86696847

IUPACN-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
SMILESCNCCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F7NO2S/c1-18-5-2-3-6-21(19,20)7-4-8(11,9(12,13)14)10(15,16)17/h18H,2-7H2,1H3
InChIKeyTZCHQKSQEHQAMP-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.62
Rot. Bonds8

About N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine

N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine (PubChem CID 86696847) has the molecular formula C10H16F7NO2S and a molecular weight of 347.30 g/mol. Its IUPAC name is N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine.

Molecular Properties

Compound NameN-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
PubChem CID86696847
Molecular FormulaC10H16F7NO2S
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC NameN-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
SMILESCNCCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F7NO2S/c1-18-5-2-3-6-21(19,20)7-4-8(11,9(12,13)14)10(15,16)17/h18H,2-7H2,1H3
InChIKeyTZCHQKSQEHQAMP-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The IUPAC name of N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine (CID 86696847) is N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine.
What is the SMILES notation for N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The canonical SMILES for N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine is CNCCCCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
The InChIKey is TZCHQKSQEHQAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F7NO2S/c1-18-5-2-3-6-21(19,20)7-4-8(11,9(12,13)14)10(15,16)17/h18H,2-7H2,1H3.
What are the key properties of N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine?
N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine has a molecular weight of 347.30 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine is sourced from PubChem (CID 86696847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).