ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate

C9H7F3INO2 — CID 171470443

IUPACethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
SMILESCCOC(=O)Nc1c(I)cc(F)c(F)c1F
InChIInChI=1S/C9H7F3INO2/c1-2-16-9(15)14-8-5(13)3-4(10)6(11)7(8)12/h3H,2H2,1H3,(H,14,15)
InChIKeyVIVCEUKWFOTEAQ-UHFFFAOYSA-N
MW345.06 g/mol
LogP3.28
Rot. Bonds2

About ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate

ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate (PubChem CID 171470443) has the molecular formula C9H7F3INO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
PubChem CID171470443
Molecular FormulaC9H7F3INO2
Molecular Weight345.06 g/mol
Exact Mass344.95
IUPAC Nameethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
SMILESCCOC(=O)Nc1c(I)cc(F)c(F)c1F
InChIInChI=1S/C9H7F3INO2/c1-2-16-9(15)14-8-5(13)3-4(10)6(11)7(8)12/h3H,2H2,1H3,(H,14,15)
InChIKeyVIVCEUKWFOTEAQ-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate
CID 159307178
ethyl N-(4-bromo-3-chloro-5-fluorophenyl)carbamate
CID 130542983
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437
ethoxymethyl 3,4-difluoro-5-iodobenzoate
CID 159297177
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
ethyl N-(5,6,7-trifluoro-3-methoxyquinoxalin-2-yl)carbamate
CID 142709307

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate?
The IUPAC name of ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate (CID 171470443) is ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate.
What is the SMILES notation for ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate?
The canonical SMILES for ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate is CCOC(=O)Nc1c(I)cc(F)c(F)c1F.
What is the InChIKey of ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate?
The InChIKey is VIVCEUKWFOTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO2/c1-2-16-9(15)14-8-5(13)3-4(10)6(11)7(8)12/h3H,2H2,1H3,(H,14,15).
What are the key properties of ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate?
ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate has a molecular weight of 345.06 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate is sourced from PubChem (CID 171470443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).