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3,5-Dimethylpyrazolyltetrafluorobromoethane

CAT: 0013-GTR19236050-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19236050-01Size:1 g
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Description
3,5-Dimethylpyrazolyltetrafluorobromoethane
CAS Number
1125518-67-3
Form
Colorless to slightly yellowish liquid
Smiles
FC (F) (C (F) (Br) F) N1C (C) =CC (C) =N1
Molecular Formula
C7H7BrF4N2
Molecular Weight
275.04
Storage Conditions
Storage/Stability: rt. Handling Conditions: avoid exposure to light
Notes
For research use only.

Chemical Information

1-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,5-dimethyl-1H-pyrazole
CAS Number1125518-67-3
PubChem CID132282610
IUPAC Name1-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,5-dimethylpyrazole
Molecular FormulaC7H7BrF4N2
Molecular Weight275.04
XLogP3.2
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity224
SMILES
CC1=CC(=NN1C(C(F)(F)Br)(F)F)C
InChI
InChI=1S/C7H7BrF4N2/c1-4-3-5(2)14(13-4)7(11,12)6(8,9)10/h3H,1-2H3
InChIKey
FJTGRQKTLDZQMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,5-dimethyl-1H-pyrazole
CAS: 1125518-67-3
CID: 132282610
Formula: C7H7BrF4N2
MW: 275.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.04
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass273.97287
Monoisotopic Mass273.97287
Topological Polar Surface Area17.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity224
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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