ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate

C18H14F6N2O4 — CID 5238634

IUPACethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c1-2-29-15(27)17(18(22,23)24,30-12-6-3-10(19)4-7-12)26-16(28)25-14-8-5-11(20)9-13(14)21/h3-9H,2H2,1H3,(H2,25,26,28)
InChIKeyDYUOJVROAWVYOI-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate

ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate (PubChem CID 5238634) has the molecular formula C18H14F6N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
PubChem CID5238634
Molecular FormulaC18H14F6N2O4
Molecular Weight436.31 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c1-2-29-15(27)17(18(22,23)24,30-12-6-3-10(19)4-7-12)26-16(28)25-14-8-5-11(20)9-13(14)21/h3-9H,2H2,1H3,(H2,25,26,28)
InChIKeyDYUOJVROAWVYOI-UHFFFAOYSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The IUPAC name of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate (CID 5238634) is ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate is CCOC(=O)C(NC(=O)Nc1ccc(F)cc1F)(Oc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The InChIKey is DYUOJVROAWVYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O4/c1-2-29-15(27)17(18(22,23)24,30-12-6-3-10(19)4-7-12)26-16(28)25-14-8-5-11(20)9-13(14)21/h3-9H,2H2,1H3,(H2,25,26,28).
What are the key properties of ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate has a molecular weight of 436.31 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 5238634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).