N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide

C12H12Cl3NO — CID 10108411

IUPACN-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO/c1-2-8-16(11(17)12(13,14)15)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyMVCXZKRFDRQYQQ-UHFFFAOYSA-N
MW292.59 g/mol
LogP3.57
Rot. Bonds4

About N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide

N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide (PubChem CID 10108411) has the molecular formula C12H12Cl3NO and a molecular weight of 292.59 g/mol. Its IUPAC name is N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide
PubChem CID10108411
Molecular FormulaC12H12Cl3NO
Molecular Weight292.59 g/mol
Exact Mass291.00
IUPAC NameN-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO/c1-2-8-16(11(17)12(13,14)15)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyMVCXZKRFDRQYQQ-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide?
The IUPAC name of N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide (CID 10108411) is N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide.
What is the SMILES notation for N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide?
The canonical SMILES for N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide is C=CCN(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide?
The InChIKey is MVCXZKRFDRQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO/c1-2-8-16(11(17)12(13,14)15)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide?
N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide has a molecular weight of 292.59 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,2-trichloro-N-prop-2-enylacetamide is sourced from PubChem (CID 10108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).