3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C17H9Cl2F6NO — CID 3830084

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl2F6NO/c18-11-1-2-13(14(19)8-11)15(27)3-4-26-12-6-9(16(20,21)22)5-10(7-12)17(23,24)25/h1-8,26H
InChIKeyCHZLDNRUXDPLCO-UHFFFAOYSA-N
MW428.16 g/mol
LogP6.84
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one

3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 3830084) has the molecular formula C17H9Cl2F6NO and a molecular weight of 428.16 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID3830084
Molecular FormulaC17H9Cl2F6NO
Molecular Weight428.16 g/mol
Exact Mass427.00
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl2F6NO/c18-11-1-2-13(14(19)8-11)15(27)3-4-26-12-6-9(16(20,21)22)5-10(7-12)17(23,24)25/h1-8,26H
InChIKeyCHZLDNRUXDPLCO-UHFFFAOYSA-N
XLogP6.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.16
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 126195891
(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
(E)-1-(2,4-dichlorophenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 27191231
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 126106903
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
CID 11293246
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 3830084) is 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(C=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is CHZLDNRUXDPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F6NO/c18-11-1-2-13(14(19)8-11)15(27)3-4-26-12-6-9(16(20,21)22)5-10(7-12)17(23,24)25/h1-8,26H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 428.16 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3830084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).