tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate

C16H22F3NO3 — CID 123402023

IUPACtert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
SMILESCc1cc(C(C)(O)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-9-7-11(15(6,22)16(17,18)19)8-10(2)12(9)20-13(21)23-14(3,4)5/h7-8,22H,1-6H3,(H,20,21)
InChIKeyUYCXJDRPFVUCLT-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate

tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate (PubChem CID 123402023) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
PubChem CID123402023
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
SMILESCc1cc(C(C)(O)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3NO3/c1-9-7-11(15(6,22)16(17,18)19)8-10(2)12(9)20-13(21)23-14(3,4)5/h7-8,22H,1-6H3,(H,20,21)
InChIKeyUYCXJDRPFVUCLT-UHFFFAOYSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
CID 59149477
tert-butyl N-[4-(1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylpropan-2-yl)-2,6-dimethylphenyl]carbamate
CID 141260455
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
methyl N-(4-hydroxy-2,6-dimethylphenyl)carbamate
CID 46786378
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
CID 84808075
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(2,4,6-trifluoro-3-methylphenyl)carbamate
CID 138750883
tert-butyl N-(2,4-dimethylthiophen-3-yl)carbamate;ethane
CID 155737680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate (CID 123402023) is tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate is Cc1cc(C(C)(O)C(F)(F)F)cc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate?
The InChIKey is UYCXJDRPFVUCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-9-7-11(15(6,22)16(17,18)19)8-10(2)12(9)20-13(21)23-14(3,4)5/h7-8,22H,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate?
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate has a molecular weight of 333.35 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate is sourced from PubChem (CID 123402023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).