tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate

C15H22F2N2O3 — CID 102809780

IUPACtert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(O)cc1
InChIInChI=1S/C15H22F2N2O3/c1-14(2,3)22-13(21)19-10-15(16,17)9-18-8-11-4-6-12(20)7-5-11/h4-7,18,20H,8-10H2,1-3H3,(H,19,21)
InChIKeyYYFFHPIFTKPKNX-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate (PubChem CID 102809780) has the molecular formula C15H22F2N2O3 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
PubChem CID102809780
Molecular FormulaC15H22F2N2O3
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(O)cc1
InChIInChI=1S/C15H22F2N2O3/c1-14(2,3)22-13(21)19-10-15(16,17)9-18-8-11-4-6-12(20)7-5-11/h4-7,18,20H,8-10H2,1-3H3,(H,19,21)
InChIKeyYYFFHPIFTKPKNX-UHFFFAOYSA-N
XLogP2.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[2-[(4-hydroxyphenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 103953855
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257566
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[2,2-difluoro-3-(2-methylpropylamino)propyl]carbamate
CID 104953993
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl N-[2-formyl-4-(4-hydroxyphenyl)butyl]carbamate
CID 84730927
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate (CID 102809780) is tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate?
The InChIKey is YYFFHPIFTKPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O3/c1-14(2,3)22-13(21)19-10-15(16,17)9-18-8-11-4-6-12(20)7-5-11/h4-7,18,20H,8-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate has a molecular weight of 316.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 102809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).