tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride

C13H19ClF2N2O2 — CID 76853764

IUPACtert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C13H18F2N2O2.ClH/c1-13(2,3)19-12(18)17-7-11(16)9-5-4-8(14)6-10(9)15;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H
InChIKeyKCAIJAWFLVQTQX-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride

tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride (PubChem CID 76853764) has the molecular formula C13H19ClF2N2O2 and a molecular weight of 308.76 g/mol. Its IUPAC name is tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
PubChem CID76853764
Molecular FormulaC13H19ClF2N2O2
Molecular Weight308.76 g/mol
Exact Mass308.11
IUPAC Nametert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NCC(N)c1ccc(F)cc1F.Cl
InChIInChI=1S/C13H18F2N2O2.ClH/c1-13(2,3)19-12(18)17-7-11(16)9-5-4-8(14)6-10(9)15;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H
InChIKeyKCAIJAWFLVQTQX-UHFFFAOYSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
tert-butyl N-[3-amino-4-(2,5-difluorophenyl)-4-hydroxybutyl]carbamate
CID 83936067
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride (CID 76853764) is tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NCC(N)c1ccc(F)cc1F.Cl.
What is the InChIKey of tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride?
The InChIKey is KCAIJAWFLVQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2.ClH/c1-13(2,3)19-12(18)17-7-11(16)9-5-4-8(14)6-10(9)15;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H.
What are the key properties of tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride?
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride has a molecular weight of 308.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 76853764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).