2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate

C13H16F3NO2 — CID 65168937

IUPAC2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate
SMILESCc1ccc(CN(C)C(=O)OCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO2/c1-9-4-5-11(10(2)6-9)7-17(3)12(18)19-8-13(14,15)16/h4-6H,7-8H2,1-3H3
InChIKeyPILQTTUCMMFCNN-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.43
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate

2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate (PubChem CID 65168937) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate
PubChem CID65168937
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate
SMILESCc1ccc(CN(C)C(=O)OCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16F3NO2/c1-9-4-5-11(10(2)6-9)7-17(3)12(18)19-8-13(14,15)16/h4-6H,7-8H2,1-3H3
InChIKeyPILQTTUCMMFCNN-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate (CID 65168937) is 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate is Cc1ccc(CN(C)C(=O)OCC(F)(F)F)c(C)c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate?
The InChIKey is PILQTTUCMMFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9-4-5-11(10(2)6-9)7-17(3)12(18)19-8-13(14,15)16/h4-6H,7-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate?
2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate has a molecular weight of 275.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 65168937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).