furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C15H16Cl3N2O2+ — CID 7188482

IUPACfuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]Cc2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H15Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h2-8,14,19H,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1
InChIKeyVXXILYYJSZFJDW-CQSZACIVSA-O
MW362.66 g/mol
LogP2.78
Rot. Bonds5

About furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 7188482) has the molecular formula C15H16Cl3N2O2+ and a molecular weight of 362.66 g/mol. Its IUPAC name is furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID7188482
Molecular FormulaC15H16Cl3N2O2+
Molecular Weight362.66 g/mol
Exact Mass361.03
IUPAC Namefuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]Cc2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H15Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h2-8,14,19H,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1
InChIKeyVXXILYYJSZFJDW-CQSZACIVSA-O
XLogP2.78
TPSA58.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.66
LogP ≤ 52.78
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

furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
CID 7081026
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6961271
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4225844
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
N-[2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 5305680
N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]benzamide
CID 4739398
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 7188482) is furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is Cc1ccc(C(=O)N[C@@H]([NH2+]Cc2ccco2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is VXXILYYJSZFJDW-CQSZACIVSA-O. The full InChI is InChI=1S/C15H15Cl3N2O2/c1-10-4-6-11(7-5-10)13(21)20-14(15(16,17)18)19-9-12-3-2-8-22-12/h2-8,14,19H,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1.
What are the key properties of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 362.66 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7188482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).