2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate

C10H12Cl3NO4 — CID 14671748

IUPAC2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CO)o1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c1-14(9(16)17-6-10(11,12)13)4-7-2-3-8(5-15)18-7/h2-3,15H,4-6H2,1H3
InChIKeyUCDGJUFESFZUCR-UHFFFAOYSA-N
MW316.57 g/mol
LogP2.71
Rot. Bonds4

About 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate

2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate (PubChem CID 14671748) has the molecular formula C10H12Cl3NO4 and a molecular weight of 316.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate
PubChem CID14671748
Molecular FormulaC10H12Cl3NO4
Molecular Weight316.57 g/mol
Exact Mass314.98
IUPAC Name2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(CO)o1)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c1-14(9(16)17-6-10(11,12)13)4-7-2-3-8(5-15)18-7/h2-3,15H,4-6H2,1H3
InChIKeyUCDGJUFESFZUCR-UHFFFAOYSA-N
XLogP2.71
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[[5-(hydroxymethyl)furan-2-yl]methyl]carbamate
CID 71262900
2-hydroxyethyl N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]carbamate
CID 79345361
2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 91317945
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
[5-[(dipropylamino)methyl]furan-2-yl]methanol
CID 115879634
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
2,2,2-trichloroethyl N-benzyl-N-(3-phenylpropyl)carbamate
CID 102476943
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
2-[[5-(hydroxymethyl)furan-2-yl]methyl-propan-2-ylamino]ethanol
CID 115880076
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
2-amino-N,3,3-trimethyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 76893225

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate (CID 14671748) is 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate is CN(Cc1ccc(CO)o1)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate?
The InChIKey is UCDGJUFESFZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO4/c1-14(9(16)17-6-10(11,12)13)4-7-2-3-8(5-15)18-7/h2-3,15H,4-6H2,1H3.
What are the key properties of 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate has a molecular weight of 316.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 14671748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).