3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C16H11F4NO2 — CID 5253519

IUPAC3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)cc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H11F4NO2/c17-11-4-5-14(13(18)9-11)21-7-6-15(22)10-2-1-3-12(8-10)23-16(19)20/h1-9,16,21H
InChIKeyUJLOCLMPFBUANG-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.37
Rot. Bonds6

About 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 5253519) has the molecular formula C16H11F4NO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID5253519
Molecular FormulaC16H11F4NO2
Molecular Weight325.26 g/mol
Exact Mass325.07
IUPAC Name3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CNc1ccc(F)cc1F)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H11F4NO2/c17-11-4-5-14(13(18)9-11)21-7-6-15(22)10-2-1-3-12(8-10)23-16(19)20/h1-9,16,21H
InChIKeyUJLOCLMPFBUANG-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 6211464
3-(difluoromethoxy)-N-(4-fluoro-2-methylphenyl)benzamide
CID 844019
3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775877
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126187125
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542637
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4045664
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
(E)-1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 6211488

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 5253519) is 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=CNc1ccc(F)cc1F)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is UJLOCLMPFBUANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2/c17-11-4-5-14(13(18)9-11)21-7-6-15(22)10-2-1-3-12(8-10)23-16(19)20/h1-9,16,21H.
What are the key properties of 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 325.26 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5253519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).