2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide

C17H14Cl3F3N2O — CID 2135183

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl3F3N2O/c1-10-5-2-3-8-13(10)14(26)25-15(16(18,19)20)24-12-7-4-6-11(9-12)17(21,22)23/h2-9,15,24H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyVAOILYDUTWKLMA-HNNXBMFYSA-N
MW425.67 g/mol
LogP5.55
Rot. Bonds4

About 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide

2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 2135183) has the molecular formula C17H14Cl3F3N2O and a molecular weight of 425.67 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID2135183
Molecular FormulaC17H14Cl3F3N2O
Molecular Weight425.67 g/mol
Exact Mass424.01
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H14Cl3F3N2O/c1-10-5-2-3-8-13(10)14(26)25-15(16(18,19)20)24-12-7-4-6-11(9-12)17(21,22)23/h2-9,15,24H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyVAOILYDUTWKLMA-HNNXBMFYSA-N
XLogP5.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.67
LogP ≤ 55.55
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

2-methyl-N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide
CID 3092480
N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 1099747
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
2-methyl-N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 2843811
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
2-methyl-N-[1-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029795
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
2-methyl-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]butan-2-yl]benzamide
CID 86785699
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-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide (CID 2135183) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide is Cc1ccccc1C(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is VAOILYDUTWKLMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14Cl3F3N2O/c1-10-5-2-3-8-13(10)14(26)25-15(16(18,19)20)24-12-7-4-6-11(9-12)17(21,22)23/h2-9,15,24H,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 425.67 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 2135183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).