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4,4-Difluorocyclohexanecarbonitrile

CAT: 0127-PC1008032-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-PC1008032-02Size:250 mg
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CAS Number
922728-21-0
MDL Number
MFCD11847832
Purity
95%
Smiles
FC1(F)CCC(CC1)C#N

Chemical Information

4,4-Difluorocyclohexanecarbonitrile
CAS Number922728-21-0
PubChem CID23582969
IUPAC Name4,4-difluorocyclohexane-1-carbonitrile
Molecular FormulaC7H9F2N
Molecular Weight145.15
XLogP1.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity158
SMILES
C1CC(CCC1C#N)(F)F
InChI
InChI=1S/C7H9F2N/c8-7(9)3-1-6(5-10)2-4-7/h6H,1-4H2
InChIKey
IZGJQRIMRGAMTH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4-Difluorocyclohexanecarbonitrile
CAS: 922728-21-0
CID: 23582969
Formula: C7H9F2N
MW: 145.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.15
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass145.07030562
Monoisotopic Mass145.07030562
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity158
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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