ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine

C13H18F3NS — CID 143508006

IUPACethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine
SMILESC=NC(C)(c1ccc(SC)cc1)C(F)(F)F.CC
InChIInChI=1S/C11H12F3NS.C2H6/c1-10(15-2,11(12,13)14)8-4-6-9(16-3)7-5-8;1-2/h4-7H,2H2,1,3H3;1-2H3
InChIKeyCFDMJLJPIUDHIV-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.91
Rot. Bonds3

About ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine

ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine (PubChem CID 143508006) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine
PubChem CID143508006
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Nameethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine
SMILESC=NC(C)(c1ccc(SC)cc1)C(F)(F)F.CC
InChIInChI=1S/C11H12F3NS.C2H6/c1-10(15-2,11(12,13)14)8-4-6-9(16-3)7-5-8;1-2/h4-7H,2H2,1,3H3;1-2H3
InChIKeyCFDMJLJPIUDHIV-UHFFFAOYSA-N
XLogP4.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine?
The IUPAC name of ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine (CID 143508006) is ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine.
What is the SMILES notation for ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine?
The canonical SMILES for ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine is C=NC(C)(c1ccc(SC)cc1)C(F)(F)F.CC.
What is the InChIKey of ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine?
The InChIKey is CFDMJLJPIUDHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS.C2H6/c1-10(15-2,11(12,13)14)8-4-6-9(16-3)7-5-8;1-2/h4-7H,2H2,1,3H3;1-2H3.
What are the key properties of ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine?
ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine has a molecular weight of 277.36 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1,1,1-trifluoro-2-(4-methylsulfanylphenyl)propan-2-yl]methanimine is sourced from PubChem (CID 143508006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).