tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C13H16F3NO3 — CID 63787638

IUPACtert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(18)17-8-9-4-6-10(7-5-9)19-13(14,15)16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyFVCXXXSNXQFQKR-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 63787638) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID63787638
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nametert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-11(18)17-8-9-4-6-10(7-5-9)19-13(14,15)16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyFVCXXXSNXQFQKR-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
CID 123278626
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-hydroxyethyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 79346573
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823522
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 63787638) is tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is FVCXXXSNXQFQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2,3)20-11(18)17-8-9-4-6-10(7-5-9)19-13(14,15)16/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 63787638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).