(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile

C12H10F6N2 — CID 7203615

IUPAC(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=C(C)C[C@@](C#N)(C(F)(F)F)[C@](C#N)(C(F)(F)F)C1
InChIInChI=1S/C12H10F6N2/c1-7-3-9(5-19,11(13,14)15)10(6-20,4-8(7)2)12(16,17)18/h3-4H2,1-2H3/t9-,10-/m0/s1
InChIKeySFGPPXMQDSSDRM-UWVGGRQHSA-N
MW296.21 g/mol
LogP4.26
Rot. Bonds

About (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile

(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 7203615) has the molecular formula C12H10F6N2 and a molecular weight of 296.21 g/mol. Its IUPAC name is (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
PubChem CID7203615
Molecular FormulaC12H10F6N2
Molecular Weight296.21 g/mol
Exact Mass296.07
IUPAC Name(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
SMILESCC1=C(C)C[C@@](C#N)(C(F)(F)F)[C@](C#N)(C(F)(F)F)C1
InChIInChI=1S/C12H10F6N2/c1-7-3-9(5-19,11(13,14)15)10(6-20,4-8(7)2)12(16,17)18/h3-4H2,1-2H3/t9-,10-/m0/s1
InChIKeySFGPPXMQDSSDRM-UWVGGRQHSA-N
XLogP4.26
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile (CID 7203615) is (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile is CC1=C(C)C[C@@](C#N)(C(F)(F)F)[C@](C#N)(C(F)(F)F)C1.
What is the InChIKey of (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is SFGPPXMQDSSDRM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H10F6N2/c1-7-3-9(5-19,11(13,14)15)10(6-20,4-8(7)2)12(16,17)18/h3-4H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile?
(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 296.21 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 7203615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).