methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate

C16H10F3NO2 — CID 135031211

IUPACmethyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc3ccccc3c2c(C(F)(F)F)n1
InChIInChI=1S/C16H10F3NO2/c1-22-15(21)12-8-10-7-6-9-4-2-3-5-11(9)13(10)14(20-12)16(17,18)19/h2-8H,1H3
InChIKeyDBOLRHYLOLTLDA-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.19
Rot. Bonds1

About methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate

methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate (PubChem CID 135031211) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate
PubChem CID135031211
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Namemethyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc3ccccc3c2c(C(F)(F)F)n1
InChIInChI=1S/C16H10F3NO2/c1-22-15(21)12-8-10-7-6-9-4-2-3-5-11(9)13(10)14(20-12)16(17,18)19/h2-8H,1H3
InChIKeyDBOLRHYLOLTLDA-UHFFFAOYSA-N
XLogP4.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate (CID 135031211) is methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate is COC(=O)c1cc2ccc3ccccc3c2c(C(F)(F)F)n1.
What is the InChIKey of methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate?
The InChIKey is DBOLRHYLOLTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c1-22-15(21)12-8-10-7-6-9-4-2-3-5-11(9)13(10)14(20-12)16(17,18)19/h2-8H,1H3.
What are the key properties of methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate?
methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate has a molecular weight of 305.26 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethyl)benzo[h]isoquinoline-3-carboxylate is sourced from PubChem (CID 135031211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).