2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide

C12H12Cl3NO2 — CID 108734077

IUPAC2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
SMILESCc1ccc2c(c1)C(NC(=O)C(Cl)(Cl)Cl)CCO2
InChIInChI=1S/C12H12Cl3NO2/c1-7-2-3-10-8(6-7)9(4-5-18-10)16-11(17)12(13,14)15/h2-3,6,9H,4-5H2,1H3,(H,16,17)
InChIKeyWVOHKRKOGSPROU-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.31
Rot. Bonds1

About 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide

2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide (PubChem CID 108734077) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
PubChem CID108734077
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
SMILESCc1ccc2c(c1)C(NC(=O)C(Cl)(Cl)Cl)CCO2
InChIInChI=1S/C12H12Cl3NO2/c1-7-2-3-10-8(6-7)9(4-5-18-10)16-11(17)12(13,14)15/h2-3,6,9H,4-5H2,1H3,(H,16,17)
InChIKeyWVOHKRKOGSPROU-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
2-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
(E)-3-(2-chlorophenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757471
2-benzoyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108757445
2-(3,4-dimethoxyphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734105
2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479668
N-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 81482054
3-(2-chlorophenoxy)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108811035
4-(2-methoxy-5-methylphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-4-oxobutanamide
CID 108734145
4-[(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-oxobutanoic acid
CID 110481780
4-(2-chlorophenoxy)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108757527

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide (CID 108734077) is 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide is Cc1ccc2c(c1)C(NC(=O)C(Cl)(Cl)Cl)CCO2.
What is the InChIKey of 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide?
The InChIKey is WVOHKRKOGSPROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c1-7-2-3-10-8(6-7)9(4-5-18-10)16-11(17)12(13,14)15/h2-3,6,9H,4-5H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide?
2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide has a molecular weight of 308.59 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide is sourced from PubChem (CID 108734077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).