ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C14H16ClF3N2O4 — CID 2802325

IUPACethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Nc1ccccc1Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(14(16,17)18,20-12(22)24-4-2)19-10-8-6-5-7-9(10)15/h5-8,19H,3-4H2,1-2H3,(H,20,22)
InChIKeyMZGVFNRPLJIVSH-UHFFFAOYSA-N
MW368.74 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 2802325) has the molecular formula C14H16ClF3N2O4 and a molecular weight of 368.74 g/mol. Its IUPAC name is ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID2802325
Molecular FormulaC14H16ClF3N2O4
Molecular Weight368.74 g/mol
Exact Mass368.08
IUPAC Nameethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(Nc1ccccc1Cl)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(14(16,17)18,20-12(22)24-4-2)19-10-8-6-5-7-9(10)15/h5-8,19H,3-4H2,1-2H3,(H,20,22)
InChIKeyMZGVFNRPLJIVSH-UHFFFAOYSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
CID 6583146
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7035133
methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7353017
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 2802325) is ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)NC(Nc1ccccc1Cl)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is MZGVFNRPLJIVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O4/c1-3-23-11(21)13(14(16,17)18,20-12(22)24-4-2)19-10-8-6-5-7-9(10)15/h5-8,19H,3-4H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-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 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2802325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).