1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one

C21H20F6N2O — CID 87559291

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCNc1ccc(C=CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F6N2O/c1-29(2)10-9-28-18-6-3-14(4-7-18)5-8-19(30)15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-8,11-13,28H,9-10H2,1-2H3
InChIKeyUSJZSOLRJFTGRM-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.59
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (PubChem CID 87559291) has the molecular formula C21H20F6N2O and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
PubChem CID87559291
Molecular FormulaC21H20F6N2O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCNc1ccc(C=CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F6N2O/c1-29(2)10-9-28-18-6-3-14(4-7-18)5-8-19(30)15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-8,11-13,28H,9-10H2,1-2H3
InChIKeyUSJZSOLRJFTGRM-UHFFFAOYSA-N
XLogP5.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.59
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)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
(E)-3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 50915181
3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal
CID 91134747
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
CID 10478937
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 7926539
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (CID 87559291) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is CN(C)CCNc1ccc(C=CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The InChIKey is USJZSOLRJFTGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O/c1-29(2)10-9-28-18-6-3-14(4-7-18)5-8-19(30)15-11-16(20(22,23)24)13-17(12-15)21(25,26)27/h3-8,11-13,28H,9-10H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one has a molecular weight of 430.39 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 87559291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).