tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

C16H19F3N2O2 — CID 135008813

IUPACtert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)20)16(17,18)19/h4-5,8-9H,6-7,20H2,1-3H3
InChIKeyWBMJZUAMFZAQLB-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 135008813) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID135008813
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C16H19F3N2O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)20)16(17,18)19/h4-5,8-9H,6-7,20H2,1-3H3
InChIKeyWBMJZUAMFZAQLB-UHFFFAOYSA-N
XLogP4.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(3-aminophenyl)methyl]-N-ethylcarbamate
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tert-butyl N-[(2-aminophenyl)methyl]-N-methylcarbamate
CID 25180534
Tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate
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Tert-butyl 4-(4-aminophenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 53415310
3-[3-(Boc-amino)propyl]aniline
CID 57495804
tert-butyl N-{[3-amino-5-(trifluoromethyl)phenyl]methyl}carbamate
CID 59735029
tert-Butyl 4-(3-aminobenzyl)piperidine-1-carboxylate
CID 71439597

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (CID 135008813) is tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=C(c2ccc(C(F)(F)F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is WBMJZUAMFZAQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)12-5-4-11(8-13(12)20)16(17,18)19/h4-5,8-9H,6-7,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 135008813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).