tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate

C13H14BrF2NO2 — CID 86650254

IUPACtert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C13H14BrF2NO2/c1-13(2,3)19-12(18)17-10(11(15)16)8-5-4-6-9(14)7-8/h4-7,11H,1-3H3
InChIKeyRLCILHHSNDGIKZ-UHFFFAOYSA-N
MW334.16 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate

tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate (PubChem CID 86650254) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate
PubChem CID86650254
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Nametert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(c1cccc(Br)c1)C(F)F
InChIInChI=1S/C13H14BrF2NO2/c1-13(2,3)19-12(18)17-10(11(15)16)8-5-4-6-9(14)7-8/h4-7,11H,1-3H3
InChIKeyRLCILHHSNDGIKZ-UHFFFAOYSA-N
XLogP4.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate (CID 86650254) is tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate is CC(C)(C)OC(=O)N=C(c1cccc(Br)c1)C(F)F.
What is the InChIKey of tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate?
The InChIKey is RLCILHHSNDGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-13(2,3)19-12(18)17-10(11(15)16)8-5-4-6-9(14)7-8/h4-7,11H,1-3H3.
What are the key properties of tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate?
tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate has a molecular weight of 334.16 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate is sourced from PubChem (CID 86650254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).