tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate

C15H20BrF3N2O2 — CID 107257334

IUPACtert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-12(17)11(16)6-10/h4-6,20H,7-9H2,1-3H3,(H,21,22)
InChIKeyLPDTXNASMYUXEA-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257334) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257334
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Nametert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-12(17)11(16)6-10/h4-6,20H,7-9H2,1-3H3,(H,21,22)
InChIKeyLPDTXNASMYUXEA-UHFFFAOYSA-N
XLogP3.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257334) is tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is LPDTXNASMYUXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-9-15(18,19)8-20-7-10-4-5-12(17)11(16)6-10/h4-6,20H,7-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 397.24 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).