tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate

C12H15BrFNO2 — CID 99770422

IUPACtert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1CBr
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyCRCSDHCUZNUQSW-UHFFFAOYSA-N
MW304.16 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate

tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate (PubChem CID 99770422) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate
PubChem CID99770422
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nametert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1CBr
InChIInChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyCRCSDHCUZNUQSW-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]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-[2-(bromomethyl)-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate (CID 99770422) is tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1CBr.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate?
The InChIKey is CRCSDHCUZNUQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-10-5-4-9(14)6-8(10)7-13/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate?
tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate has a molecular weight of 304.16 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(bromomethyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 99770422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).