tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate

C14H15F3N2O3 — CID 68755510

IUPACtert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(20)19-8-10-5-4-9(7-18)6-11(10)21-14(15,16)17/h4-6H,8H2,1-3H3,(H,19,20)
InChIKeyJOEFKMYVGWQGDS-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 68755510) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID68755510
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Nametert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#N)cc1OC(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(20)19-8-10-5-4-9(7-18)6-11(10)21-14(15,16)17/h4-6H,8H2,1-3H3,(H,19,20)
InChIKeyJOEFKMYVGWQGDS-UHFFFAOYSA-N
XLogP3.48
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724
tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 34555299
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
CID 166458758
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 68755510) is tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#N)cc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is JOEFKMYVGWQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(20)19-8-10-5-4-9(7-18)6-11(10)21-14(15,16)17/h4-6H,8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 316.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 68755510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).