tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate

C12H22F3NO2 — CID 59458915

IUPACtert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H22F3NO2/c1-10(2,3)8(7-12(13,14)15)16-9(17)18-11(4,5)6/h8H,7H2,1-6H3,(H,16,17)
InChIKeyKSQJJYBZKFXENW-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate

tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate (PubChem CID 59458915) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
PubChem CID59458915
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Nametert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H22F3NO2/c1-10(2,3)8(7-12(13,14)15)16-9(17)18-11(4,5)6/h8H,7H2,1-6H3,(H,16,17)
InChIKeyKSQJJYBZKFXENW-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
CID 21258897
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 169119163
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl N-[1-(ethylsulfonylamino)-3,3-dimethylbutan-2-yl]carbamate;ethane
CID 143025368
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate (CID 59458915) is tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(C)(C)C.
What is the InChIKey of tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate?
The InChIKey is KSQJJYBZKFXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-10(2,3)8(7-12(13,14)15)16-9(17)18-11(4,5)6/h8H,7H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate?
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate has a molecular weight of 269.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate is sourced from PubChem (CID 59458915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).