ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate

C12H13F3N2O3 — CID 108574418

IUPACethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N2O3/c1-2-20-12(19)17-6-5-16-11(18)7-3-4-8(13)10(15)9(7)14/h3-4H,2,5-6H2,1H3,(H,16,18)(H,17,19)
InChIKeyALEFMOXIAHWADE-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.58
Rot. Bonds5

About ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate

ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate (PubChem CID 108574418) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
PubChem CID108574418
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Nameethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3N2O3/c1-2-20-12(19)17-6-5-16-11(18)7-3-4-8(13)10(15)9(7)14/h3-4H,2,5-6H2,1H3,(H,16,18)(H,17,19)
InChIKeyALEFMOXIAHWADE-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574426
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574424
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
2,3,4-trifluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108542494
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 122293406
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate (CID 108574418) is ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
The InChIKey is ALEFMOXIAHWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-20-12(19)17-6-5-16-11(18)7-3-4-8(13)10(15)9(7)14/h3-4H,2,5-6H2,1H3,(H,16,18)(H,17,19).
What are the key properties of ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate?
ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate has a molecular weight of 290.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 108574418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).