tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate

C17H18F3NO3 — CID 134348949

IUPACtert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2C=O)C1
InChIInChI=1S/C17H18F3NO3/c1-16(2,3)24-15(23)21-7-6-11(9-21)14-8-13(17(18,19)20)5-4-12(14)10-22/h4-6,8,10H,7,9H2,1-3H3
InChIKeyQOQKAOMWSILUPE-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 134348949) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID134348949
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nametert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2C=O)C1
InChIInChI=1S/C17H18F3NO3/c1-16(2,3)24-15(23)21-7-6-11(9-21)14-8-13(17(18,19)20)5-4-12(14)10-22/h4-6,8,10H,7,9H2,1-3H3
InChIKeyQOQKAOMWSILUPE-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 134348949) is tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2C=O)C1.
What is the InChIKey of tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QOQKAOMWSILUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-16(2,3)24-15(23)21-7-6-11(9-21)14-8-13(17(18,19)20)5-4-12(14)10-22/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-formyl-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134348949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).