N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate

C18H16Cl6N2O2 — CID 175728372

IUPACN-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
SMILESO=C(NCc1ccccc1)C(Cl)(Cl)Cl.[H]/N=C(\OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2;1-5H,6H2,(H,13,14)/b13-8-;
InChIKeyAUWLDQSRNRIBHR-MGAWDJABSA-N
MW505.06 g/mol
LogP6.22
Rot. Bonds4

About N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate

N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate (PubChem CID 175728372) has the molecular formula C18H16Cl6N2O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound NameN-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
PubChem CID175728372
Molecular FormulaC18H16Cl6N2O2
Molecular Weight505.06 g/mol
Exact Mass501.93
IUPAC NameN-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
SMILESO=C(NCc1ccccc1)C(Cl)(Cl)Cl.[H]/N=C(\OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/2C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2;1-5H,6H2,(H,13,14)/b13-8-;
InChIKeyAUWLDQSRNRIBHR-MGAWDJABSA-N
XLogP6.22
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
CID 100983929
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
2-[(2S,3S,4S,5R,6R)-3,5-bis(carboxymethyl)-2-phenylmethoxycarbonyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]acetic acid
CID 175180158
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
carbamimidoyl N-benzylcarbamate
CID 68502456
3-amino-N-benzyl-2,2-dimethoxypropanamide
CID 89307343
benzyl carbonochloridate
CID 10387
[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
CID 59874726
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
N,2-dibenzyl-N',2-bis(phenylmethoxy)propanediamide
CID 10696531

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate?
The IUPAC name of N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate (CID 175728372) is N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate?
The canonical SMILES for N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate is O=C(NCc1ccccc1)C(Cl)(Cl)Cl.[H]/N=C(\OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate?
The InChIKey is AUWLDQSRNRIBHR-MGAWDJABSA-N. The full InChI is InChI=1S/2C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2;1-5H,6H2,(H,13,14)/b13-8-;.
What are the key properties of N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate?
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate has a molecular weight of 505.06 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 175728372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).