2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate

C12H11F3N2O2 — CID 65168992

IUPAC2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(C#N)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-17(11(18)19-8-12(13,14)15)7-10-4-2-3-9(5-10)6-16/h2-5H,7-8H2,1H3
InChIKeyLSODKTCQJZOSLN-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.69
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate

2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate (PubChem CID 65168992) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
PubChem CID65168992
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(C#N)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-17(11(18)19-8-12(13,14)15)7-10-4-2-3-9(5-10)6-16/h2-5H,7-8H2,1H3
InChIKeyLSODKTCQJZOSLN-UHFFFAOYSA-N
XLogP2.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
5-chloro-N-[(3-cyanophenyl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 47039361
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea
CID 86988095

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate (CID 65168992) is 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate is CN(Cc1cccc(C#N)c1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate?
The InChIKey is LSODKTCQJZOSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-17(11(18)19-8-12(13,14)15)7-10-4-2-3-9(5-10)6-16/h2-5H,7-8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate?
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate has a molecular weight of 272.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 65168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).