ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate

C18H16F4N2O4 — CID 11632715

IUPACethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H16F4N2O4/c1-2-27-15(25)11-3-5-12(6-4-11)23-17(26)24-13-7-9-14(10-8-13)28-18(21,22)16(19)20/h3-10,16H,2H2,1H3,(H2,23,24,26)
InChIKeyHBBKGFIWFLKKLU-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.74
Rot. Bonds7

About ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate

ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate (PubChem CID 11632715) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
PubChem CID11632715
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Nameethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H16F4N2O4/c1-2-27-15(25)11-3-5-12(6-4-11)23-17(26)24-13-7-9-14(10-8-13)28-18(21,22)16(19)20/h3-10,16H,2H2,1H3,(H2,23,24,26)
InChIKeyHBBKGFIWFLKKLU-UHFFFAOYSA-N
XLogP4.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
CID 59825425
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 88799052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate (CID 11632715) is ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate?
The InChIKey is HBBKGFIWFLKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c1-2-27-15(25)11-3-5-12(6-4-11)23-17(26)24-13-7-9-14(10-8-13)28-18(21,22)16(19)20/h3-10,16H,2H2,1H3,(H2,23,24,26).
What are the key properties of ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate has a molecular weight of 400.33 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 11632715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).