2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide

C17H13Cl4F3N2O — CID 3092480

IUPAC2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13Cl4F3N2O/c1-9-4-2-3-5-11(9)14(27)26-15(16(19,20)21)25-13-8-10(17(22,23)24)6-7-12(13)18/h2-8,15,25H,1H3,(H,26,27)
InChIKeyNVTYOHFWMJPBIY-UHFFFAOYSA-N
MW460.11 g/mol
LogP6.21
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide

2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 3092480) has the molecular formula C17H13Cl4F3N2O and a molecular weight of 460.11 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID3092480
Molecular FormulaC17H13Cl4F3N2O
Molecular Weight460.11 g/mol
Exact Mass457.97
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccccc1C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H13Cl4F3N2O/c1-9-4-2-3-5-11(9)14(27)26-15(16(19,20)21)25-13-8-10(17(22,23)24)6-7-12(13)18/h2-8,15,25H,1H3,(H,26,27)
InChIKeyNVTYOHFWMJPBIY-UHFFFAOYSA-N
XLogP6.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.11
LogP ≤ 56.21
H-Bond Donors ≤ 52
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

N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide
CID 3089981
2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2135183
2-methyl-N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 2843811
2-methyl-N-[(1R)-2,2,2-trichloro-1-(3-chloroanilino)ethyl]benzamide
CID 7024765
2-methyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4549022
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967285
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 113000084
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide (CID 3092480) is 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide is Cc1ccccc1C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is NVTYOHFWMJPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4F3N2O/c1-9-4-2-3-5-11(9)14(27)26-15(16(19,20)21)25-13-8-10(17(22,23)24)6-7-12(13)18/h2-8,15,25H,1H3,(H,26,27).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide?
2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 460.11 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 3092480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).