ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

C16H13Cl2F3N2O4 — CID 2817935

IUPACethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N2O4/c1-2-26-14(25)15(16(19,20)21,23-13(24)12-4-3-7-27-12)22-9-5-6-10(17)11(18)8-9/h3-8,22H,2H2,1H3,(H,23,24)
InChIKeyKVZGGZZXZSVRRB-UHFFFAOYSA-N
MW425.19 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate

ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (PubChem CID 2817935) has the molecular formula C16H13Cl2F3N2O4 and a molecular weight of 425.19 g/mol. Its IUPAC name is ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
PubChem CID2817935
Molecular FormulaC16H13Cl2F3N2O4
Molecular Weight425.19 g/mol
Exact Mass424.02
IUPAC Nameethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccco1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N2O4/c1-2-26-14(25)15(16(19,20)21,23-13(24)12-4-3-7-27-12)22-9-5-6-10(17)11(18)8-9/h3-8,22H,2H2,1H3,(H,23,24)
InChIKeyKVZGGZZXZSVRRB-UHFFFAOYSA-N
XLogP4.25
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 54.25
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 (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 29093375
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644439
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
CID 7035232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate (CID 2817935) is ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1ccco1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
The InChIKey is KVZGGZZXZSVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O4/c1-2-26-14(25)15(16(19,20)21,23-13(24)12-4-3-7-27-12)22-9-5-6-10(17)11(18)8-9/h3-8,22H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate?
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate has a molecular weight of 425.19 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 2817935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).