(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane

C14H20FNO — CID 123936129

IUPAC(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
SMILESCC.Cc1ccc(F)cc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14FNO.C2H6/c1-9-4-5-10(13)8-11(9)12(15)6-7-14(2)3;1-2/h4-8H,1-3H3;1-2H3/b7-6+;
InChIKeyRQVMPDJICQTFEX-UHDJGPCESA-N
MW237.32 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane

(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane (PubChem CID 123936129) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
PubChem CID123936129
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
SMILESCC.Cc1ccc(F)cc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14FNO.C2H6/c1-9-4-5-10(13)8-11(9)12(15)6-7-14(2)3;1-2/h4-8H,1-3H3;1-2H3/b7-6+;
InChIKeyRQVMPDJICQTFEX-UHDJGPCESA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
(E)-1-(5-fluoro-2-methylphenyl)pent-2-en-1-one
CID 103454335
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
5-fluoro-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 60706402
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 75176342
2,2-difluoro-1-(5-fluoro-2-methylphenyl)propan-1-one
CID 131035867
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane?
The IUPAC name of (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane (CID 123936129) is (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane?
The canonical SMILES for (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane is CC.Cc1ccc(F)cc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane?
The InChIKey is RQVMPDJICQTFEX-UHDJGPCESA-N. The full InChI is InChI=1S/C12H14FNO.C2H6/c1-9-4-5-10(13)8-11(9)12(15)6-7-14(2)3;1-2/h4-8H,1-3H3;1-2H3/b7-6+;.
What are the key properties of (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane?
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane has a molecular weight of 237.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane is sourced from PubChem (CID 123936129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).