3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

C20H22F2N2O — CID 68743085

IUPAC3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)C=Cc2cc(F)ccc2F)c1
InChIInChI=1S/C20H22F2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(14-18)20(25)10-7-15-13-17(21)8-9-19(15)22/h4-10,13-14H,11-12H2,1-3H3
InChIKeyMVHLHPFUNLLDHA-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.86
Rot. Bonds7

About 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one

3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (PubChem CID 68743085) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
PubChem CID68743085
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1cccc(C(=O)C=Cc2cc(F)ccc2F)c1
InChIInChI=1S/C20H22F2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(14-18)20(25)10-7-15-13-17(21)8-9-19(15)22/h4-10,13-14H,11-12H2,1-3H3
InChIKeyMVHLHPFUNLLDHA-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
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-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
CID 91455021
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one
CID 68744034
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 86578550
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one (CID 68743085) is 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1cccc(C(=O)C=Cc2cc(F)ccc2F)c1.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
The InChIKey is MVHLHPFUNLLDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-23(2)11-12-24(3)18-6-4-5-16(14-18)20(25)10-7-15-13-17(21)8-9-19(15)22/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one?
3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68743085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).