tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate

C16H17BrF3NO2 — CID 170717585

IUPACtert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)F)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrF3NO2/c1-16(2,3)23-15(22)21-8-10(14(19)20)7-13(21)9-4-5-11(17)12(18)6-9/h4-6,13H,7-8H2,1-3H3
InChIKeyMRWSYEBPKWVYNX-UHFFFAOYSA-N
MW392.22 g/mol
LogP5.42
Rot. Bonds1

About tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate

tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate (PubChem CID 170717585) has the molecular formula C16H17BrF3NO2 and a molecular weight of 392.22 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate
PubChem CID170717585
Molecular FormulaC16H17BrF3NO2
Molecular Weight392.22 g/mol
Exact Mass391.04
IUPAC Nametert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)F)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrF3NO2/c1-16(2,3)23-15(22)21-8-10(14(19)20)7-13(21)9-4-5-11(17)12(18)6-9/h4-6,13H,7-8H2,1-3H3
InChIKeyMRWSYEBPKWVYNX-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.22
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate (CID 170717585) is tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=C(F)F)CC1c1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate?
The InChIKey is MRWSYEBPKWVYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3NO2/c1-16(2,3)23-15(22)21-8-10(14(19)20)7-13(21)9-4-5-11(17)12(18)6-9/h4-6,13H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate has a molecular weight of 392.22 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170717585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).