ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate

C13H15FINO4 — CID 134854456

IUPACethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(F)cc1C(=O)C(I)CCO
InChIInChI=1S/C13H15FINO4/c1-2-20-13(19)16-11-4-3-8(14)7-9(11)12(18)10(15)5-6-17/h3-4,7,10,17H,2,5-6H2,1H3,(H,16,19)
InChIKeyLEKMZWBMVHULQQ-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.76
Rot. Bonds6

About ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate

ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate (PubChem CID 134854456) has the molecular formula C13H15FINO4 and a molecular weight of 395.17 g/mol. Its IUPAC name is ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate
PubChem CID134854456
Molecular FormulaC13H15FINO4
Molecular Weight395.17 g/mol
Exact Mass395.00
IUPAC Nameethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(F)cc1C(=O)C(I)CCO
InChIInChI=1S/C13H15FINO4/c1-2-20-13(19)16-11-4-3-8(14)7-9(11)12(18)10(15)5-6-17/h3-4,7,10,17H,2,5-6H2,1H3,(H,16,19)
InChIKeyLEKMZWBMVHULQQ-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(ethylamino)ethyl N-(2,4-difluorophenyl)carbamate
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ethyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-fluorophenyl]carbamate
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2-hydroxyethyl N-(4-fluoro-2-methoxyphenyl)carbamate
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ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
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ethyl N-[2-(4-fluoroanilino)-5-(2-methylpropanoylamino)phenyl]carbamate
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ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate (CID 134854456) is ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate is CCOC(=O)Nc1ccc(F)cc1C(=O)C(I)CCO.
What is the InChIKey of ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate?
The InChIKey is LEKMZWBMVHULQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FINO4/c1-2-20-13(19)16-11-4-3-8(14)7-9(11)12(18)10(15)5-6-17/h3-4,7,10,17H,2,5-6H2,1H3,(H,16,19).
What are the key properties of ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate?
ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate has a molecular weight of 395.17 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate is sourced from PubChem (CID 134854456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).