benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium

C17H17Cl4N2O2+ — CID 3468159

IUPACbenzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium
SMILESO=C(NC([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1Cl
InChIInChI=1S/C17H16Cl4N2O2/c18-14-9-5-4-8-13(14)11-25-16(24)23-15(17(19,20)21)22-10-12-6-2-1-3-7-12/h1-9,15,22H,10-11H2,(H,23,24)/p+1
InChIKeyFVRVXUPKTDFHIC-UHFFFAOYSA-O
MW423.15 g/mol
LogP4.03
Rot. Bonds6

About benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium

benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium (PubChem CID 3468159) has the molecular formula C17H17Cl4N2O2+ and a molecular weight of 423.15 g/mol. Its IUPAC name is benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium
PubChem CID3468159
Molecular FormulaC17H17Cl4N2O2+
Molecular Weight423.15 g/mol
Exact Mass421.00
IUPAC Namebenzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium
SMILESO=C(NC([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1Cl
InChIInChI=1S/C17H16Cl4N2O2/c18-14-9-5-4-8-13(14)11-25-16(24)23-15(17(19,20)21)22-10-12-6-2-1-3-7-12/h1-9,15,22H,10-11H2,(H,23,24)/p+1
InChIKeyFVRVXUPKTDFHIC-UHFFFAOYSA-O
XLogP4.03
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 54.03
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

benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
CID 7037245
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
5-(3-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104930300
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
CID 18654679
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095

Frequently Asked Questions

What is the IUPAC name of benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium?
The IUPAC name of benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium (CID 3468159) is benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium.
What is the SMILES notation for benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium?
The canonical SMILES for benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium is O=C(NC([NH2+]Cc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1Cl.
What is the InChIKey of benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium?
The InChIKey is FVRVXUPKTDFHIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl4N2O2/c18-14-9-5-4-8-13(14)11-25-16(24)23-15(17(19,20)21)22-10-12-6-2-1-3-7-12/h1-9,15,22H,10-11H2,(H,23,24)/p+1.
What are the key properties of benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium?
benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium has a molecular weight of 423.15 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium is sourced from PubChem (CID 3468159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).