ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate

C14H16ClF3N2O4 — CID 3811515

IUPACethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(Cl)cc1)(OCC)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22)
InChIKeyZLWGNGPXAVYZCG-UHFFFAOYSA-N
MW368.74 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate

ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate (PubChem CID 3811515) has the molecular formula C14H16ClF3N2O4 and a molecular weight of 368.74 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
PubChem CID3811515
Molecular FormulaC14H16ClF3N2O4
Molecular Weight368.74 g/mol
Exact Mass368.08
IUPAC Nameethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(Cl)cc1)(OCC)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22)
InChIKeyZLWGNGPXAVYZCG-UHFFFAOYSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
CID 3791479
ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
CID 42583501
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
CID 7129810
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate (CID 3811515) is ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)Nc1ccc(Cl)cc1)(OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate?
The InChIKey is ZLWGNGPXAVYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22).
What are the key properties of ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate?
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate has a molecular weight of 368.74 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3811515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).