(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine

C25H23F3N2 — CID 174412915

IUPAC(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCc1ccc2c(ccc3c4c(ccc32)CCC[C@H]4C)c1C(F)(F)F.c1cnccn1
InChIInChI=1S/C21H19F3.C4H4N2/c1-12-4-3-5-14-7-9-15-16-8-6-13(2)20(21(22,23)24)18(16)11-10-17(15)19(12)14;1-2-6-4-3-5-1/h6-12H,3-5H2,1-2H3;1-4H/t12-;/m1./s1
InChIKeyZGJMHPBNNPJSCA-UTONKHPSSA-N
MW408.47 g/mol
LogP7.24
Rot. Bonds

About (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine

(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine (PubChem CID 174412915) has the molecular formula C25H23F3N2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine.

Molecular Properties

Compound Name(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine
PubChem CID174412915
Molecular FormulaC25H23F3N2
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCc1ccc2c(ccc3c4c(ccc32)CCC[C@H]4C)c1C(F)(F)F.c1cnccn1
InChIInChI=1S/C21H19F3.C4H4N2/c1-12-4-3-5-14-7-9-15-16-8-6-13(2)20(21(22,23)24)18(16)11-10-17(15)19(12)14;1-2-6-4-3-5-1/h6-12H,3-5H2,1-2H3;1-4H/t12-;/m1./s1
InChIKeyZGJMHPBNNPJSCA-UTONKHPSSA-N
XLogP7.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine?
The IUPAC name of (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine (CID 174412915) is (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine.
What is the SMILES notation for (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine?
The canonical SMILES for (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine is Cc1ccc2c(ccc3c4c(ccc32)CCC[C@H]4C)c1C(F)(F)F.c1cnccn1.
What is the InChIKey of (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine?
The InChIKey is ZGJMHPBNNPJSCA-UTONKHPSSA-N. The full InChI is InChI=1S/C21H19F3.C4H4N2/c1-12-4-3-5-14-7-9-15-16-8-6-13(2)20(21(22,23)24)18(16)11-10-17(15)19(12)14;1-2-6-4-3-5-1/h6-12H,3-5H2,1-2H3;1-4H/t12-;/m1./s1.
What are the key properties of (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine?
(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine has a molecular weight of 408.47 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine is sourced from PubChem (CID 174412915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).