ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate

C14H20FIN2O3 — CID 159307178

IUPACethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate
SMILESCCO.CCOC(=O)Nc1c(F)cc(C2CC2N)cc1I
InChIInChI=1S/C12H14FIN2O2.C2H6O/c1-2-18-12(17)16-11-8(13)3-6(4-9(11)14)7-5-10(7)15;1-2-3/h3-4,7,10H,2,5,15H2,1H3,(H,16,17);3H,2H2,1H3
InChIKeyLCBICELSLBLLOE-UHFFFAOYSA-N
MW410.23 g/mol
LogP2.81
Rot. Bonds3

About ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate

ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate (PubChem CID 159307178) has the molecular formula C14H20FIN2O3 and a molecular weight of 410.23 g/mol. Its IUPAC name is ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate.

Molecular Properties

Compound Nameethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate
PubChem CID159307178
Molecular FormulaC14H20FIN2O3
Molecular Weight410.23 g/mol
Exact Mass410.05
IUPAC Nameethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate
SMILESCCO.CCOC(=O)Nc1c(F)cc(C2CC2N)cc1I
InChIInChI=1S/C12H14FIN2O2.C2H6O/c1-2-18-12(17)16-11-8(13)3-6(4-9(11)14)7-5-10(7)15;1-2-3/h3-4,7,10H,2,5,15H2,1H3,(H,16,17);3H,2H2,1H3
InChIKeyLCBICELSLBLLOE-UHFFFAOYSA-N
XLogP2.81
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
CID 171470443
ethyl 2-[2-(3,5-difluoro-4-methylphenyl)cyclopropyl]acetate
CID 58566598
ethyl N-[2-fluoro-6-(2-methylcyclopropen-1-yl)-4-(trifluoromethyl)phenyl]carbamate
CID 163668189
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
ethyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 134109429
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
CID 175284509
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl N-(4-amino-5-iodo-2-methoxyphenyl)carbamate
CID 59228675

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate?
The IUPAC name of ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate (CID 159307178) is ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate.
What is the SMILES notation for ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate?
The canonical SMILES for ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate is CCO.CCOC(=O)Nc1c(F)cc(C2CC2N)cc1I.
What is the InChIKey of ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate?
The InChIKey is LCBICELSLBLLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O2.C2H6O/c1-2-18-12(17)16-11-8(13)3-6(4-9(11)14)7-5-10(7)15;1-2-3/h3-4,7,10H,2,5,15H2,1H3,(H,16,17);3H,2H2,1H3.
What are the key properties of ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate?
ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate has a molecular weight of 410.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl N-[4-(2-aminocyclopropyl)-2-fluoro-6-iodophenyl]carbamate is sourced from PubChem (CID 159307178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).