furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium

C12H12Cl3N2O3+ — CID 7081026

IUPACfuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
SMILESO=C(N[C@@H]([NH2+]Cc1ccco1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C12H11Cl3N2O3/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h1-6,11,16H,7H2,(H,17,18)/p+1/t11-/m1/s1
InChIKeyYLCLJFMNTWTHQN-LLVKDONJSA-O
MW338.60 g/mol
LogP2.06
Rot. Bonds5

About furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium

furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium (PubChem CID 7081026) has the molecular formula C12H12Cl3N2O3+ and a molecular weight of 338.60 g/mol. Its IUPAC name is furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
PubChem CID7081026
Molecular FormulaC12H12Cl3N2O3+
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Namefuran-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium
SMILESO=C(N[C@@H]([NH2+]Cc1ccco1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C12H11Cl3N2O3/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h1-6,11,16H,7H2,(H,17,18)/p+1/t11-/m1/s1
InChIKeyYLCLJFMNTWTHQN-LLVKDONJSA-O
XLogP2.06
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.06
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

furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6961271
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
CID 106355752
N-[(1S)-1-[benzyl(methyl)amino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1159803
N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
CID 3104209
N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261
N-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448
N-[1-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]-(furan-2-ylmethyl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 44615045
N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
CID 31725764
N-(1,1-diphenylpropan-2-yl)furan-2-carboxamide
CID 46432017
N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium?
The IUPAC name of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium (CID 7081026) is furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium?
The canonical SMILES for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium is O=C(N[C@@H]([NH2+]Cc1ccco1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium?
The InChIKey is YLCLJFMNTWTHQN-LLVKDONJSA-O. The full InChI is InChI=1S/C12H11Cl3N2O3/c13-12(14,15)11(16-7-8-3-1-5-19-8)17-10(18)9-4-2-6-20-9/h1-6,11,16H,7H2,(H,17,18)/p+1/t11-/m1/s1.
What are the key properties of furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium?
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium has a molecular weight of 338.60 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]azanium is sourced from PubChem (CID 7081026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).