2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate

C13H10ClF4NO3 — CID 2837409

IUPAC2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
SMILESO=C(C=CC(=O)OCC(F)(F)C(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF4NO3/c14-8-1-3-9(4-2-8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-6,12H,7H2,(H,19,20)
InChIKeyBBDXDLIFFPWZPS-UHFFFAOYSA-N
MW339.67 g/mol
LogP3.28
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate

2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate (PubChem CID 2837409) has the molecular formula C13H10ClF4NO3 and a molecular weight of 339.67 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
PubChem CID2837409
Molecular FormulaC13H10ClF4NO3
Molecular Weight339.67 g/mol
Exact Mass339.03
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
SMILESO=C(C=CC(=O)OCC(F)(F)C(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF4NO3/c14-8-1-3-9(4-2-8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-6,12H,7H2,(H,19,20)
InChIKeyBBDXDLIFFPWZPS-UHFFFAOYSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91718912
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767
2,2,3,3-tetrafluoropropyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 795112
bis(4-chloroanilino) (Z)-but-2-enedioate
CID 57485119

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate (CID 2837409) is 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate is O=C(C=CC(=O)OCC(F)(F)C(F)F)Nc1ccc(Cl)cc1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate?
The InChIKey is BBDXDLIFFPWZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NO3/c14-8-1-3-9(4-2-8)19-10(20)5-6-11(21)22-7-13(17,18)12(15)16/h1-6,12H,7H2,(H,19,20).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate?
2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate has a molecular weight of 339.67 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 2837409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).