tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate

C13H18F2N2O2 — CID 175666923

IUPACtert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(N)cc1)C(F)F
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-10(11(14)15)8-4-6-9(16)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyIITXALLMFAMBKX-SNVBAGLBSA-N
MW272.30 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate

tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate (PubChem CID 175666923) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
PubChem CID175666923
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nametert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccc(N)cc1)C(F)F
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-10(11(14)15)8-4-6-9(16)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-/m1/s1
InChIKeyIITXALLMFAMBKX-SNVBAGLBSA-N
XLogP3.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
tert-butyl N-[4-amino-1-(4-aminophenyl)-1-hydroxybutan-2-yl]carbamate
CID 83928424
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 23236676
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate (CID 175666923) is tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccc(N)cc1)C(F)F.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate?
The InChIKey is IITXALLMFAMBKX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-10(11(14)15)8-4-6-9(16)7-5-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate?
tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate has a molecular weight of 272.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-aminophenyl)-2,2-difluoroethyl]carbamate is sourced from PubChem (CID 175666923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).