ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate

C16H17ClF6N2O3 — CID 537859

IUPACethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(Nc1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H17ClF6N2O3/c1-3-5-12(26)25-14(16(21,22)23,13(27)28-4-2)24-11-7-6-9(17)8-10(11)15(18,19)20/h6-8,24H,3-5H2,1-2H3,(H,25,26)
InChIKeyWJBRWKBDYGQBHX-UHFFFAOYSA-N
MW434.76 g/mol
LogP4.51
Rot. Bonds7

About ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate

ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate (PubChem CID 537859) has the molecular formula C16H17ClF6N2O3 and a molecular weight of 434.76 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
PubChem CID537859
Molecular FormulaC16H17ClF6N2O3
Molecular Weight434.76 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
SMILESCCCC(=O)NC(Nc1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H17ClF6N2O3/c1-3-5-12(26)25-14(16(21,22)23,13(27)28-4-2)24-11-7-6-9(17)8-10(11)15(18,19)20/h6-8,24H,3-5H2,1-2H3,(H,25,26)
InChIKeyWJBRWKBDYGQBHX-UHFFFAOYSA-N
XLogP4.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 54.51
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-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
ethyl (2R)-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]-2-(propanoylamino)propanoate
CID 42587164
ethyl 2-(butanoylamino)-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 4298119
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]pentanamide
CID 43650065
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate (CID 537859) is ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate is CCCC(=O)NC(Nc1ccc(Cl)cc1C(F)(F)F)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate?
The InChIKey is WJBRWKBDYGQBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF6N2O3/c1-3-5-12(26)25-14(16(21,22)23,13(27)28-4-2)24-11-7-6-9(17)8-10(11)15(18,19)20/h6-8,24H,3-5H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate?
ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate has a molecular weight of 434.76 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 537859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).