tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate

C15H21BrF2N2O3 — CID 107738048

IUPACtert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)ccc1O
InChIInChI=1S/C15H21BrF2N2O3/c1-14(2,3)23-13(22)20-9-15(17,18)8-19-7-10-6-11(16)4-5-12(10)21/h4-6,19,21H,7-9H2,1-3H3,(H,20,22)
InChIKeyDJGIZAGCJOKOCJ-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107738048) has the molecular formula C15H21BrF2N2O3 and a molecular weight of 395.24 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107738048
Molecular FormulaC15H21BrF2N2O3
Molecular Weight395.24 g/mol
Exact Mass394.07
IUPAC Nametert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)ccc1O
InChIInChI=1S/C15H21BrF2N2O3/c1-14(2,3)23-13(22)20-9-15(17,18)8-19-7-10-6-11(16)4-5-12(10)21/h4-6,19,21H,7-9H2,1-3H3,(H,20,22)
InChIKeyDJGIZAGCJOKOCJ-UHFFFAOYSA-N
XLogP3.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[1-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740291
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-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257566
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856
4-bromo-2-[[(2-methylpropan-2-yl)oxyamino]methyl]phenol
CID 107737979
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate (CID 107738048) is tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cc(Br)ccc1O.
What is the InChIKey of tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is DJGIZAGCJOKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2O3/c1-14(2,3)23-13(22)20-9-15(17,18)8-19-7-10-6-11(16)4-5-12(10)21/h4-6,19,21H,7-9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 395.24 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).