N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide

C16H21Cl3N2O — CID 3103488

IUPACN-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(N1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O/c1-12-8-4-5-9-13(12)14(22)20-15(16(17,18)19)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyMTADWOLXKRNYFP-UHFFFAOYSA-N
MW363.72 g/mol
LogP4.30
Rot. Bonds3

About N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide

N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide (PubChem CID 3103488) has the molecular formula C16H21Cl3N2O and a molecular weight of 363.72 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide
PubChem CID3103488
Molecular FormulaC16H21Cl3N2O
Molecular Weight363.72 g/mol
Exact Mass362.07
IUPAC NameN-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(N1CCCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O/c1-12-8-4-5-9-13(12)14(22)20-15(16(17,18)19)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyMTADWOLXKRNYFP-UHFFFAOYSA-N
XLogP4.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide
CID 1204588
4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 1048977
2-methyl-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]benzamide
CID 110286837
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 46019084
2-methyl-N-[1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 46019100
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 4883742
1-[(2-methylbenzoyl)amino]ethylphosphanide
CID 156861334
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 93196523

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide?
The IUPAC name of N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide (CID 3103488) is N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(N1CCCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide?
The InChIKey is MTADWOLXKRNYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O/c1-12-8-4-5-9-13(12)14(22)20-15(16(17,18)19)21-10-6-2-3-7-11-21/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,20,22).
What are the key properties of N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide?
N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide has a molecular weight of 363.72 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide is sourced from PubChem (CID 3103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).