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

C14H16BrCl3N2O2 — CID 1243139

IUPAC4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrCl3N2O2/c15-10-5-3-9(4-6-10)12(21)20-13(14(16,17)18)19-8-11-2-1-7-22-11/h3-6,11,13,19H,1-2,7-8H2,(H,20,21)/t11-,13+/m1/s1
InChIKeyNCLSRMNJNUCELB-YPMHNXCESA-N
MW430.56 g/mol
LogP3.64
Rot. Bonds5

About 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide

4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide (PubChem CID 1243139) has the molecular formula C14H16BrCl3N2O2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
PubChem CID1243139
Molecular FormulaC14H16BrCl3N2O2
Molecular Weight430.56 g/mol
Exact Mass427.95
IUPAC Name4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
SMILESO=C(N[C@H](NC[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrCl3N2O2/c15-10-5-3-9(4-6-10)12(21)20-13(14(16,17)18)19-8-11-2-1-7-22-11/h3-6,11,13,19H,1-2,7-8H2,(H,20,21)/t11-,13+/m1/s1
InChIKeyNCLSRMNJNUCELB-YPMHNXCESA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.64
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-[(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
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
(2R)-3-(4-bromophenyl)-3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-1-pyridinyl)propanamide
CID 25305379
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide (CID 1243139) is 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide is O=C(N[C@H](NC[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
The InChIKey is NCLSRMNJNUCELB-YPMHNXCESA-N. The full InChI is InChI=1S/C14H16BrCl3N2O2/c15-10-5-3-9(4-6-10)12(21)20-13(14(16,17)18)19-8-11-2-1-7-22-11/h3-6,11,13,19H,1-2,7-8H2,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide?
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide is sourced from PubChem (CID 1243139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).