N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine

C8H10F9NS — CID 23272735

IUPACN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine
SMILESCCN(CC)SC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F9NS/c1-3-18(4-2)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h3-4H2,1-2H3
InChIKeyQMLHRTVFNQLDKB-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.40
Rot. Bonds4

About N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine

N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine (PubChem CID 23272735) has the molecular formula C8H10F9NS and a molecular weight of 323.22 g/mol. Its IUPAC name is N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine
PubChem CID23272735
Molecular FormulaC8H10F9NS
Molecular Weight323.22 g/mol
Exact Mass323.04
IUPAC NameN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine
SMILESCCN(CC)SC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F9NS/c1-3-18(4-2)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h3-4H2,1-2H3
InChIKeyQMLHRTVFNQLDKB-UHFFFAOYSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine?
The IUPAC name of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine (CID 23272735) is N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine.
What is the SMILES notation for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine?
The canonical SMILES for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine is CCN(CC)SC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine?
The InChIKey is QMLHRTVFNQLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F9NS/c1-3-18(4-2)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h3-4H2,1-2H3.
What are the key properties of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine?
N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine has a molecular weight of 323.22 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfanylethanamine is sourced from PubChem (CID 23272735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).