(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone

C21H13F3N2O — CID 138115667

IUPAC(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone
SMILESCc1ccc(C(=O)c2nc3cc4ccccc4cc3nc2C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N2O/c1-12-6-8-13(9-7-12)19(27)18-20(21(22,23)24)26-17-11-15-5-3-2-4-14(15)10-16(17)25-18/h2-11H,1H3
InChIKeyGHLIOVCSUQKBJX-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.34
Rot. Bonds2

About (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone

(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone (PubChem CID 138115667) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone
PubChem CID138115667
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone
SMILESCc1ccc(C(=O)c2nc3cc4ccccc4cc3nc2C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N2O/c1-12-6-8-13(9-7-12)19(27)18-20(21(22,23)24)26-17-11-15-5-3-2-4-14(15)10-16(17)25-18/h2-11H,1H3
InChIKeyGHLIOVCSUQKBJX-UHFFFAOYSA-N
XLogP5.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;4-methylbenzoic acid
CID 175030135
[3,6-dimethyl-5-(trifluoromethyl)pyrazin-2-yl]-phenylmethanone
CID 174991278
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
7H-indolo[2,3-c]quinolin-6-yl-(4-methylphenyl)methanone
CID 170637595
4-methyl-N'-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 139224365
methyl 2-methylbenzo[g]quinoxaline-3-carboxylate
CID 15545499
(9-chloroindolo[1,2-a]quinoxalin-6-yl)-(4-methylphenyl)methanone
CID 102366124
1,3-benzoselenazol-2-yl-(4-methylphenyl)methanone
CID 177452416
4-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54333176
benzoic acid;4-methylbenzoic acid
CID 71272637
[1-(tert-butylamino)-3-hydroxynaphthalen-2-yl]-(4-methylphenyl)methanone
CID 141405298

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone (CID 138115667) is (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone is Cc1ccc(C(=O)c2nc3cc4ccccc4cc3nc2C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone?
The InChIKey is GHLIOVCSUQKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c1-12-6-8-13(9-7-12)19(27)18-20(21(22,23)24)26-17-11-15-5-3-2-4-14(15)10-16(17)25-18/h2-11H,1H3.
What are the key properties of (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone?
(4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone has a molecular weight of 366.34 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-(trifluoromethyl)benzo[g]quinoxalin-2-yl]methanone is sourced from PubChem (CID 138115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).