1-methyl-7-(trifluoromethyl)chrysene

C20H13F3 — CID 58362219

IUPAC1-methyl-7-(trifluoromethyl)chrysene
SMILESCc1cccc2c1ccc1c3cccc(C(F)(F)F)c3ccc21
InChIInChI=1S/C20H13F3/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20(21,22)23)18(15)11-10-16(14)17/h2-11H,1H3
InChIKeyDZKNWAYFJAMXKJ-UHFFFAOYSA-N
MW310.32 g/mol
LogP6.47
Rot. Bonds

About 1-methyl-7-(trifluoromethyl)chrysene

1-methyl-7-(trifluoromethyl)chrysene (PubChem CID 58362219) has the molecular formula C20H13F3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-methyl-7-(trifluoromethyl)chrysene.

Molecular Properties

Compound Name1-methyl-7-(trifluoromethyl)chrysene
PubChem CID58362219
Molecular FormulaC20H13F3
Molecular Weight310.32 g/mol
Exact Mass310.10
IUPAC Name1-methyl-7-(trifluoromethyl)chrysene
SMILESCc1cccc2c1ccc1c3cccc(C(F)(F)F)c3ccc21
InChIInChI=1S/C20H13F3/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20(21,22)23)18(15)11-10-16(14)17/h2-11H,1H3
InChIKeyDZKNWAYFJAMXKJ-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.32
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-7-(trifluoromethyl)chrysene?
The IUPAC name of 1-methyl-7-(trifluoromethyl)chrysene (CID 58362219) is 1-methyl-7-(trifluoromethyl)chrysene.
What is the SMILES notation for 1-methyl-7-(trifluoromethyl)chrysene?
The canonical SMILES for 1-methyl-7-(trifluoromethyl)chrysene is Cc1cccc2c1ccc1c3cccc(C(F)(F)F)c3ccc21.
What is the InChIKey of 1-methyl-7-(trifluoromethyl)chrysene?
The InChIKey is DZKNWAYFJAMXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20(21,22)23)18(15)11-10-16(14)17/h2-11H,1H3.
What are the key properties of 1-methyl-7-(trifluoromethyl)chrysene?
1-methyl-7-(trifluoromethyl)chrysene has a molecular weight of 310.32 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(trifluoromethyl)chrysene is sourced from PubChem (CID 58362219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).