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4- (Trifluoromethylthio) benzylamine

CAT: 0024-sc-226450Size: 1 gDry Ice: NoHazardous: No
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CAS Number
128273-56-3

Chemical Information

4-(Trifluoromethylthio)benzylamine
CAS Number128273-56-3
PubChem CID2777875
IUPAC Name[4-(trifluoromethylsulfanyl)phenyl]methanamine
Molecular FormulaC8H8F3NS
Molecular Weight207.22
XLogP2.5
Topological Polar Surface Area51.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity152
SMILES
C1=CC(=CC=C1CN)SC(F)(F)F
InChI
InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
InChIKey
LACURGWEZCFLBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Trifluoromethylthio)benzylamine
CAS: 128273-56-3
CID: 2777875
Formula: C8H8F3NS
MW: 207.22
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.22
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass207.03295492
Monoisotopic Mass207.03295492
Topological Polar Surface Area51.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity152
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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PC9326-014- (Trifluoromethylthio) benzylamine
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PC5179-012- (Trifluoromethylthio) benzonitrile
PC4346-013- (Trifluoromethylthio) phenol
FT79900(Trifluoromethylthio) Silver (I)
PC3821-013'- (Trifluoromethylthio) acetophenone
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