ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

C5H8Cl3NO3 — CID 10944

💊View drug profile → carbocloral
IUPACethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
SMILESCCOC(=O)NC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
InChIKeyITMSAWKLJVGBIT-UHFFFAOYSA-N
MW236.48 g/mol
LogP1.42
Rot. Bonds2

About ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate

ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate (PubChem CID 10944) has the molecular formula C5H8Cl3NO3 and a molecular weight of 236.48 g/mol. Its IUPAC name is ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
PubChem CID10944
Molecular FormulaC5H8Cl3NO3
Molecular Weight236.48 g/mol
Exact Mass234.96
IUPAC Nameethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
SMILESCCOC(=O)NC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
InChIKeyITMSAWKLJVGBIT-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, 2,2-dichloroethyl-, ethyl ester
CID 49098
ethyl N-(2,2,2-trichloroethyl)carbamate
CID 303860
methyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
CID 3315950
2,2,2-trichloroethyl N-propylcarbamate
CID 59825578
2,2,2-trichloroethyl N-but-2-ynylcarbamate
CID 135076351
Carbamic acid, (2,2,2-trichloro-1-hydroxyethyl)-, 2-chloroethyl ester
CID 101122146
2-Bromo-2,2-dichloroethylcarbamic acid, ethyl ester
CID 533925
ethyl N-[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]carbamate
CID 4307916
2,2,2-Trichloroethyl (2-hydroxyethyl)carbamate
CID 20379871
2,2,2-trichloroethyl N-ethylcarbamate
CID 59825596
2,2,2-trichloroethyl N-(2,2,2-trichloroethyl)carbamate
CID 89154534
2,2-dichloroethyl N-ethylcarbamate
CID 139910857

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The IUPAC name of ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate (CID 10944) is ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.
What is the SMILES notation for ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The canonical SMILES for ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate is CCOC(=O)NC(O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
The InChIKey is ITMSAWKLJVGBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11).
What are the key properties of ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate?
ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate has a molecular weight of 236.48 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate is sourced from PubChem (CID 10944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).