tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride

C20H31ClF6N2O2 — CID 158654393

IUPACtert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(C)C(F)(F)F.CC(C)(N)C(F)(F)F.Cl
InChIInChI=1S/C16H22F3NO2.C4H8F3N.ClH/c1-14(2,3)22-13(21)20(15(4,5)16(17,18)19)11-12-9-7-6-8-10-12;1-3(2,8)4(5,6)7;/h6-10H,11H2,1-5H3;8H2,1-2H3;1H
InChIKeyCEFOMEKUGVPCTR-UHFFFAOYSA-N
MW480.92 g/mol
LogP6.47
Rot. Bonds3

About tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride

tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride (PubChem CID 158654393) has the molecular formula C20H31ClF6N2O2 and a molecular weight of 480.92 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
PubChem CID158654393
Molecular FormulaC20H31ClF6N2O2
Molecular Weight480.92 g/mol
Exact Mass480.20
IUPAC Nametert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(C)C(F)(F)F.CC(C)(N)C(F)(F)F.Cl
InChIInChI=1S/C16H22F3NO2.C4H8F3N.ClH/c1-14(2,3)22-13(21)20(15(4,5)16(17,18)19)11-12-9-7-6-8-10-12;1-3(2,8)4(5,6)7;/h6-10H,11H2,1-5H3;8H2,1-2H3;1H
InChIKeyCEFOMEKUGVPCTR-UHFFFAOYSA-N
XLogP6.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 54012842
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride?
The IUPAC name of tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride (CID 158654393) is tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride?
The canonical SMILES for tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride is CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)(C)C(F)(F)F.CC(C)(N)C(F)(F)F.Cl.
What is the InChIKey of tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride?
The InChIKey is CEFOMEKUGVPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2.C4H8F3N.ClH/c1-14(2,3)22-13(21)20(15(4,5)16(17,18)19)11-12-9-7-6-8-10-12;1-3(2,8)4(5,6)7;/h6-10H,11H2,1-5H3;8H2,1-2H3;1H.
What are the key properties of tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride?
tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride has a molecular weight of 480.92 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 158654393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).