4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide

C12H15Cl3N2O — CID 904082

IUPAC4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@H](N(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H15Cl3N2O/c1-8-4-6-9(7-5-8)10(18)16-11(17(2)3)12(13,14)15/h4-7,11H,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyPSGLWDHRBVEVSW-LLVKDONJSA-N
MW309.62 g/mol
LogP2.98
Rot. Bonds3

About 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide

4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide (PubChem CID 904082) has the molecular formula C12H15Cl3N2O and a molecular weight of 309.62 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
PubChem CID904082
Molecular FormulaC12H15Cl3N2O
Molecular Weight309.62 g/mol
Exact Mass308.02
IUPAC Name4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)N[C@H](N(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H15Cl3N2O/c1-8-4-6-9(7-5-8)10(18)16-11(17(2)3)12(13,14)15/h4-7,11H,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyPSGLWDHRBVEVSW-LLVKDONJSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 6947372
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide (CID 904082) is 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide is Cc1ccc(C(=O)N[C@H](N(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide?
The InChIKey is PSGLWDHRBVEVSW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15Cl3N2O/c1-8-4-6-9(7-5-8)10(18)16-11(17(2)3)12(13,14)15/h4-7,11H,1-3H3,(H,16,18)/t11-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide?
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide has a molecular weight of 309.62 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 904082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).