(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate

C10H7Cl3INO3 — CID 140781551

IUPAC(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(I)cc1
InChIInChI=1S/C10H7Cl3INO3/c11-10(12,13)8(16)15-9(17)18-5-6-1-3-7(14)4-2-6/h1-4H,5H2,(H,15,16,17)
InChIKeyNSRSLYQSJMUEJW-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.41
Rot. Bonds2

About (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate

(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 140781551) has the molecular formula C10H7Cl3INO3 and a molecular weight of 422.43 g/mol. Its IUPAC name is (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Name(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate
PubChem CID140781551
Molecular FormulaC10H7Cl3INO3
Molecular Weight422.43 g/mol
Exact Mass420.85
IUPAC Name(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(I)cc1
InChIInChI=1S/C10H7Cl3INO3/c11-10(12,13)8(16)15-9(17)18-5-6-1-3-7(14)4-2-6/h1-4H,5H2,(H,15,16,17)
InChIKeyNSRSLYQSJMUEJW-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
CID 56976750
(4-iodophenyl)methyl 2-benzamidobenzoate
CID 4601230
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl N-carbamothioylcarbamate
CID 23366039
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-chlorocarbamate
CID 2755304
(4-iodophenyl)methyl 5-amino-2-methylbenzoate
CID 65477126
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
[4-(chloroamino)phenyl]methyl N-methylcarbamate
CID 139307114
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
(4-fluorophenyl)methyl N-aminocarbamate
CID 131187793

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate (CID 140781551) is (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate is O=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is NSRSLYQSJMUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3INO3/c11-10(12,13)8(16)15-9(17)18-5-6-1-3-7(14)4-2-6/h1-4H,5H2,(H,15,16,17).
What are the key properties of (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 422.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 140781551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).