ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate

C13H9F5N4O3 — CID 88723933

IUPACethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\N(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5N4O3/c1-2-25-13(24)21-12(23)5(3-19)4-22(20)11-9(17)7(15)6(14)8(16)10(11)18/h4H,2,20H2,1H3,(H,21,23,24)/b5-4-
InChIKeyLYLXTRRZWDFFGC-PLNGDYQASA-N
MW364.23 g/mol
LogP1.74
Rot. Bonds4

About ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate

ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate (PubChem CID 88723933) has the molecular formula C13H9F5N4O3 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
PubChem CID88723933
Molecular FormulaC13H9F5N4O3
Molecular Weight364.23 g/mol
Exact Mass364.06
IUPAC Nameethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\N(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H9F5N4O3/c1-2-25-13(24)21-12(23)5(3-19)4-22(20)11-9(17)7(15)6(14)8(16)10(11)18/h4H,2,20H2,1H3,(H,21,23,24)/b5-4-
InChIKeyLYLXTRRZWDFFGC-PLNGDYQASA-N
XLogP1.74
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(Z)-2-cyano-3-(3-fluorophenyl)prop-2-enoyl]carbamate
CID 177430018
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
CID 6383430

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate (CID 88723933) is ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\N(N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate?
The InChIKey is LYLXTRRZWDFFGC-PLNGDYQASA-N. The full InChI is InChI=1S/C13H9F5N4O3/c1-2-25-13(24)21-12(23)5(3-19)4-22(20)11-9(17)7(15)6(14)8(16)10(11)18/h4H,2,20H2,1H3,(H,21,23,24)/b5-4-.
What are the key properties of ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate?
ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate has a molecular weight of 364.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate is sourced from PubChem (CID 88723933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).