1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene

C32H37F3O2 — CID 142136149

About 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene

1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene (PubChem CID 142136149) has the molecular formula C32H37F3O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene.

Molecular Properties

• Compound Name: 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene
• PubChem CID: 142136149
• Molecular Formula: C32H37F3O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene
• SMILES: C#CC.CC/C(=C(/C)C(=O)O)c1ccccc1C.CCc1cccc(C(F)(F)F)c1.Cc1ccccc1
• InChI: InChI=1S/C13H16O2.C9H9F3.C7H8.C3H4/c1-4-11(10(3)13(14)15)12-8-6-5-7-9(12)2;1-2-7-4-3-5-8(6-7)9(10,11)12;1-7-5-3-2-4-6-7;1-3-2/h5-8H,4H2,1-3H3,(H,14,15);3-6H,2H2,1H3;2-6H,1H3;1H,2H3/b11-10+
• InChIKey: CDPYDMPZGYZHFI-QFVIODRTSA-N
• XLogP: 9.17
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene?

The IUPAC name of 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene (CID 142136149) is 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene.

What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene?

The canonical SMILES for 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene is C#CC.CC/C(=C(/C)C(=O)O)c1ccccc1C.CCc1cccc(C(F)(F)F)c1.Cc1ccccc1.

What is the InChIKey of 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene?

The InChIKey is CDPYDMPZGYZHFI-QFVIODRTSA-N. The full InChI is InChI=1S/C13H16O2.C9H9F3.C7H8.C3H4/c1-4-11(10(3)13(14)15)12-8-6-5-7-9(12)2;1-2-7-4-3-5-8(6-7)9(10,11)12;1-7-5-3-2-4-6-7;1-3-2/h5-8H,4H2,1-3H3,(H,14,15);3-6H,2H2,1H3;2-6H,1H3;1H,2H3/b11-10+;;;.

What are the key properties of 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene?

1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene has a molecular weight of 510.64 g/mol, XLogP of 9.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(trifluoromethyl)benzene;(E)-2-methyl-3-(2-methylphenyl)pent-2-enoic acid;prop-1-yne;toluene is sourced from PubChem (CID 142136149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).