[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

C14H18Cl3N2O2+ — CID 6961260

IUPAC[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/p+1/t11-,13+/m1/s1
InChIKeyFDSUBHNXZLKPLY-YPMHNXCESA-O
MW352.67 g/mol
LogP1.86
Rot. Bonds5

About [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium

[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 6961260) has the molecular formula C14H18Cl3N2O2+ and a molecular weight of 352.67 g/mol. Its IUPAC name is [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID6961260
Molecular FormulaC14H18Cl3N2O2+
Molecular Weight352.67 g/mol
Exact Mass351.04
IUPAC Name[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESO=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/p+1/t11-,13+/m1/s1
InChIKeyFDSUBHNXZLKPLY-YPMHNXCESA-O
XLogP1.86
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.67
LogP ≤ 51.86
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

[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
CID 6961281
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
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-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
N-[2-oxo-2-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]ethyl]benzamide
CID 94800701
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium (CID 6961260) is [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is O=C(N[C@H]([NH2+]C[C@H]1CCCO1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is FDSUBHNXZLKPLY-YPMHNXCESA-O. The full InChI is InChI=1S/C14H17Cl3N2O2/c15-14(16,17)13(18-9-11-7-4-8-21-11)19-12(20)10-5-2-1-3-6-10/h1-3,5-6,11,13,18H,4,7-9H2,(H,19,20)/p+1/t11-,13+/m1/s1.
What are the key properties of [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium?
[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 352.67 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 6961260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).