2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide

C15H19Cl3N2O2 — CID 1099742

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N2O2/c1-10-5-2-3-7-12(10)13(21)20-14(15(16,17)18)19-9-11-6-4-8-22-11/h2-3,5,7,11,14,19H,4,6,8-9H2,1H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyFRJNADGQNLMKMU-FZMZJTMJSA-N
MW365.69 g/mol
LogP3.19
Rot. Bonds5

About 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide

2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide (PubChem CID 1099742) has the molecular formula C15H19Cl3N2O2 and a molecular weight of 365.69 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
PubChem CID1099742
Molecular FormulaC15H19Cl3N2O2
Molecular Weight365.69 g/mol
Exact Mass364.05
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H19Cl3N2O2/c1-10-5-2-3-7-12(10)13(21)20-14(15(16,17)18)19-9-11-6-4-8-22-11/h2-3,5,7,11,14,19H,4,6,8-9H2,1H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyFRJNADGQNLMKMU-FZMZJTMJSA-N
XLogP3.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1048955
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1243139
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 93144997
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
2-methyl-N-[1-[1-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029816
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 133210065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide (CID 1099742) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide is Cc1ccccc1C(=O)N[C@H](NC[C@@H]1CCCO1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
The InChIKey is FRJNADGQNLMKMU-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H19Cl3N2O2/c1-10-5-2-3-7-12(10)13(21)20-14(15(16,17)18)19-9-11-6-4-8-22-11/h2-3,5,7,11,14,19H,4,6,8-9H2,1H3,(H,20,21)/t11-,14-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide has a molecular weight of 365.69 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide is sourced from PubChem (CID 1099742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).