(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane

C14H18ClF4NS — CID 155571534

IUPAC(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane
SMILESCC.CC(C)(C)S/N=C/c1c(Cl)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF4NS.C2H6/c1-11(2,3)19-18-6-8-9(12(15,16)17)4-7(14)5-10(8)13;1-2/h4-6H,1-3H3;1-2H3/b18-6+;
InChIKeyNMCZKFOXILNWDJ-TWFGXWKLSA-N
MW343.82 g/mol
LogP6.39
Rot. Bonds2

About (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane

(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane (PubChem CID 155571534) has the molecular formula C14H18ClF4NS and a molecular weight of 343.82 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane
PubChem CID155571534
Molecular FormulaC14H18ClF4NS
Molecular Weight343.82 g/mol
Exact Mass343.08
IUPAC Name(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane
SMILESCC.CC(C)(C)S/N=C/c1c(Cl)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF4NS.C2H6/c1-11(2,3)19-18-6-8-9(12(15,16)17)4-7(14)5-10(8)13;1-2/h4-6H,1-3H3;1-2H3/b18-6+;
InChIKeyNMCZKFOXILNWDJ-TWFGXWKLSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.82
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane (CID 155571534) is (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane is CC.CC(C)(C)S/N=C/c1c(Cl)cc(F)cc1C(F)(F)F.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane?
The InChIKey is NMCZKFOXILNWDJ-TWFGXWKLSA-N. The full InChI is InChI=1S/C12H12ClF4NS.C2H6/c1-11(2,3)19-18-6-8-9(12(15,16)17)4-7(14)5-10(8)13;1-2/h4-6H,1-3H3;1-2H3/b18-6+;.
What are the key properties of (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane?
(E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane has a molecular weight of 343.82 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanimine;ethane is sourced from PubChem (CID 155571534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).