N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine

C12H14F3NS — CID 174813041

IUPACN-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)(C)SN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NS/c1-11(2,3)17-16-8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3
InChIKeyKNMATQHWUBITKI-UHFFFAOYSA-N
MW261.31 g/mol
LogP4.57
Rot. Bonds2

About N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine

N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine (PubChem CID 174813041) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine
PubChem CID174813041
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC NameN-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)(C)SN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NS/c1-11(2,3)17-16-8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3
InChIKeyKNMATQHWUBITKI-UHFFFAOYSA-N
XLogP4.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.57
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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Related Compounds

N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
(E)-N-phenoxy-1-[3-(trifluoromethyl)phenyl]methanimine
CID 11242540
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790
(E)-N-(3,5-dicyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]methanimine
CID 110192069
2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
CID 86278990
N-tert-butyl-1-(3-tert-butylphenyl)methanimine
CID 22968786
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853
1-[(Z)-2-bromo-2-fluoroethenyl]-3-(trifluoromethyl)benzene
CID 177498684
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 101464483
N-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2383492
3-methoxy-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenol
CID 146557321
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine (CID 174813041) is N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine is CC(C)(C)SN=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine?
The InChIKey is KNMATQHWUBITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-11(2,3)17-16-8-9-5-4-6-10(7-9)12(13,14)15/h4-8H,1-3H3.
What are the key properties of N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine?
N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine has a molecular weight of 261.31 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 174813041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).