tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate

C13H16F3NO4 — CID 171365356

IUPACtert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-12(2,3)21-11(19)17-7-8-4-9(18)6-10(5-8)20-13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyWETYYMCTBBENNM-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 171365356) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID171365356
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Nametert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4/c1-12(2,3)21-11(19)17-7-8-4-9(18)6-10(5-8)20-13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19)
InChIKeyWETYYMCTBBENNM-UHFFFAOYSA-N
XLogP3.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
methyl 2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997161
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
tert-butyl N-[[3-(dimethylamino)-5-methoxyphenyl]methyl]carbamate
CID 68670712
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate (CID 171365356) is tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(O)cc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is WETYYMCTBBENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-12(2,3)21-11(19)17-7-8-4-9(18)6-10(5-8)20-13(14,15)16/h4-6,18H,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 307.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 171365356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).