N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol

C15H21F6NOS — CID 168898775

IUPACN-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol
SMILESCO.Cc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F6NS.CH4O/c1-8-7-9(5-6-10(8)13(15,16)17)11(14(18,19)20)21-22-12(2,3)4;1-2/h5-7,11,21H,1-4H3;2H,1H3
InChIKeyDTFNCRBFUFSHAM-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.26
Rot. Bonds3

About N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol

N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol (PubChem CID 168898775) has the molecular formula C15H21F6NOS and a molecular weight of 377.39 g/mol. Its IUPAC name is N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol.

Molecular Properties

Compound NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol
PubChem CID168898775
Molecular FormulaC15H21F6NOS
Molecular Weight377.39 g/mol
Exact Mass377.12
IUPAC NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol
SMILESCO.Cc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F6NS.CH4O/c1-8-7-9(5-6-10(8)13(15,16)17)11(14(18,19)20)21-22-12(2,3)4;1-2/h5-7,11,21H,1-4H3;2H,1H3
InChIKeyDTFNCRBFUFSHAM-UHFFFAOYSA-N
XLogP5.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol?
The IUPAC name of N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol (CID 168898775) is N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol.
What is the SMILES notation for N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol?
The canonical SMILES for N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol is CO.Cc1cc(C(NSC(C)(C)C)C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol?
The InChIKey is DTFNCRBFUFSHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6NS.CH4O/c1-8-7-9(5-6-10(8)13(15,16)17)11(14(18,19)20)21-22-12(2,3)4;1-2/h5-7,11,21H,1-4H3;2H,1H3.
What are the key properties of N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol?
N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol has a molecular weight of 377.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-2,2,2-trifluoro-1-[3-methyl-4-(trifluoromethyl)phenyl]ethanamine;methanol is sourced from PubChem (CID 168898775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).