3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate

C12H11F3I3NO3 — CID 71169167

IUPAC3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)OCCC(I)(I)I
InChIInChI=1S/C12H11F3I3NO3/c1-21-9-3-2-7(12(13,14)15)6-8(9)19-10(20)22-5-4-11(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyIHNKMZAGJQEZGD-UHFFFAOYSA-N
MW654.93 g/mol
LogP5.61
Rot. Bonds5

About 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate

3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 71169167) has the molecular formula C12H11F3I3NO3 and a molecular weight of 654.93 g/mol. Its IUPAC name is 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate
PubChem CID71169167
Molecular FormulaC12H11F3I3NO3
Molecular Weight654.93 g/mol
Exact Mass654.78
IUPAC Name3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)OCCC(I)(I)I
InChIInChI=1S/C12H11F3I3NO3/c1-21-9-3-2-7(12(13,14)15)6-8(9)19-10(20)22-5-4-11(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyIHNKMZAGJQEZGD-UHFFFAOYSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 55.61
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

[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 39871460
ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112523331
2-hydroxyethyl N-(5-bromo-2-methoxyphenyl)carbamate
CID 79349776
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 138720410
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane
CID 143095559
3,5-dimethoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 2671998

Frequently Asked Questions

What is the IUPAC name of 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate (CID 71169167) is 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate is COc1ccc(C(F)(F)F)cc1NC(=O)OCCC(I)(I)I.
What is the InChIKey of 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IHNKMZAGJQEZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3I3NO3/c1-21-9-3-2-7(12(13,14)15)6-8(9)19-10(20)22-5-4-11(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,20).
What are the key properties of 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate?
3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 654.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-triiodopropyl N-[2-methoxy-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 71169167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).