[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate

C11H10Cl3NO4 — CID 12922486

IUPAC[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO4/c1-6(16)19-8-5-3-2-4-7(8)9(17)15-10(18)11(12,13)14/h2-5,10,18H,1H3,(H,15,17)
InChIKeyQZOTWRLCZFZVIW-UHFFFAOYSA-N
MW326.56 g/mol
LogP2.03
Rot. Bonds3

About [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate

[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate (PubChem CID 12922486) has the molecular formula C11H10Cl3NO4 and a molecular weight of 326.56 g/mol. Its IUPAC name is [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
PubChem CID12922486
Molecular FormulaC11H10Cl3NO4
Molecular Weight326.56 g/mol
Exact Mass324.97
IUPAC Name[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H10Cl3NO4/c1-6(16)19-8-5-3-2-4-7(8)9(17)15-10(18)11(12,13)14/h2-5,10,18H,1H3,(H,15,17)
InChIKeyQZOTWRLCZFZVIW-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate
CID 20566248
2-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 3574843
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
CID 91810847
[2-(2-acetyloxy-2-methylpropanoyl)phenyl] acetate
CID 146010575
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-[(2,3-dichlorophenyl)carbamoyl]phenyl] acetate
CID 3368365
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate (CID 12922486) is [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC(O)C(Cl)(Cl)Cl.
What is the InChIKey of [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate?
The InChIKey is QZOTWRLCZFZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO4/c1-6(16)19-8-5-3-2-4-7(8)9(17)15-10(18)11(12,13)14/h2-5,10,18H,1H3,(H,15,17).
What are the key properties of [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate?
[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate has a molecular weight of 326.56 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 12922486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).