[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate

C16H14Cl3NO2 — CID 2776863

IUPAC[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate
SMILESO=C(CCl)ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO2/c17-9-16(21)22-20(10-12-1-5-14(18)6-2-12)11-13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyPPFLVAZWSRXOMY-UHFFFAOYSA-N
MW358.65 g/mol
LogP4.69
Rot. Bonds6

About [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate

[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate (PubChem CID 2776863) has the molecular formula C16H14Cl3NO2 and a molecular weight of 358.65 g/mol. Its IUPAC name is [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate.

Molecular Properties

Compound Name[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate
PubChem CID2776863
Molecular FormulaC16H14Cl3NO2
Molecular Weight358.65 g/mol
Exact Mass357.01
IUPAC Name[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate
SMILESO=C(CCl)ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO2/c17-9-16(21)22-20(10-12-1-5-14(18)6-2-12)11-13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyPPFLVAZWSRXOMY-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-chlorophenyl)methyl]-N-methoxyacetamide
CID 166406350
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
N-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropanamide
CID 143072350
1-(chloromethyl)-1-[(4-chlorophenyl)methyl]-3,3-dimethylurea
CID 21398152
methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate
CID 146425630
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965
methyl 2-[[4-(4-chlorophenyl)phenyl]methyl-methylsulfamoyl]acetate
CID 18702049
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
1-chloro-3-[(4-chlorophenyl)methoxy]propan-2-one
CID 170561692
2-chloro-N-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 166424223
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 12529177

Frequently Asked Questions

What is the IUPAC name of [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate?
The IUPAC name of [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate (CID 2776863) is [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate.
What is the SMILES notation for [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate?
The canonical SMILES for [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate is O=C(CCl)ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1.
What is the InChIKey of [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate?
The InChIKey is PPFLVAZWSRXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO2/c17-9-16(21)22-20(10-12-1-5-14(18)6-2-12)11-13-3-7-15(19)8-4-13/h1-8H,9-11H2.
What are the key properties of [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate?
[bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate has a molecular weight of 358.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(4-chlorophenyl)methyl]amino] 2-chloroacetate is sourced from PubChem (CID 2776863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).