2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate

C12H15Cl3N2O3 — CID 162411671

IUPAC2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate
SMILESCOc1ccccc1N(C)CNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N2O3/c1-17(9-5-3-4-6-10(9)19-2)8-16-11(18)20-7-12(13,14)15/h3-6H,7-8H2,1-2H3,(H,16,18)
InChIKeyILCFAEZFXSFMHM-UHFFFAOYSA-N
MW341.62 g/mol
LogP3.19
Rot. Bonds5

About 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate

2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate (PubChem CID 162411671) has the molecular formula C12H15Cl3N2O3 and a molecular weight of 341.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate
PubChem CID162411671
Molecular FormulaC12H15Cl3N2O3
Molecular Weight341.62 g/mol
Exact Mass340.01
IUPAC Name2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate
SMILESCOc1ccccc1N(C)CNC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N2O3/c1-17(9-5-3-4-6-10(9)19-2)8-16-11(18)20-7-12(13,14)15/h3-6H,7-8H2,1-2H3,(H,16,18)
InChIKeyILCFAEZFXSFMHM-UHFFFAOYSA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(hydrazinylmethyl)-2-methoxy-N-methylaniline
CID 115260697
2,2,2-trichloroethyl N-[(N-benzylanilino)methyl]carbamate
CID 162411860
3-methoxy-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046696
2-(2-methoxy-N-methylanilino)-N-phenylacetamide
CID 47280952
4-(2-methoxy-N-methylanilino)-2,2-dimethylbutanoic acid
CID 65247680
methyl 4-(2-methoxy-N-methylanilino)-2-(methylamino)butanoate
CID 63053805
N-(2-methoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78931832
3-amino-N-(2-methoxyphenyl)-N-methylpropanamide
CID 28795107
3-amino-N-(2-methoxyphenyl)-N,3-dimethylbutanamide
CID 64678245
2-methoxy-N-methyl-N-propylaniline
CID 23198488
5-[(2-methoxy-N-methylanilino)methyl]thiophene-2-carbohydrazide
CID 63585839
N-[bis(4-methoxyphenyl)methyl]-2-(2-methoxy-N-methylanilino)acetamide
CID 55839840

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate (CID 162411671) is 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate is COc1ccccc1N(C)CNC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate?
The InChIKey is ILCFAEZFXSFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O3/c1-17(9-5-3-4-6-10(9)19-2)8-16-11(18)20-7-12(13,14)15/h3-6H,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate?
2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate has a molecular weight of 341.62 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2-methoxy-N-methylanilino)methyl]carbamate is sourced from PubChem (CID 162411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).