(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one

C11H10F3NO — CID 178161838

IUPAC(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C11H10F3NO/c1-15(2)6-5-9(16)10-7(12)3-4-8(13)11(10)14/h3-6H,1-2H3/b6-5+
InChIKeyNIBFZJMDMYTFJZ-AATRIKPKSA-N
MW229.20 g/mol
LogP2.36
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one (PubChem CID 178161838) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
PubChem CID178161838
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C11H10F3NO/c1-15(2)6-5-9(16)10-7(12)3-4-8(13)11(10)14/h3-6H,1-2H3/b6-5+
InChIKeyNIBFZJMDMYTFJZ-AATRIKPKSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
(E)-3-(dimethylamino)-1-(3-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 11608167
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(E)-1-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 11209599
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
CID 11301343
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
6-amino-2,3-difluoro-N,N-dimethylbenzamide
CID 70098378
(E)-3-(dimethylamino)-1-(2-methylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one;ethane
CID 169429292

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one (CID 178161838) is (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1c(F)ccc(F)c1F.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one?
The InChIKey is NIBFZJMDMYTFJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-15(2)6-5-9(16)10-7(12)3-4-8(13)11(10)14/h3-6H,1-2H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one has a molecular weight of 229.20 g/mol, XLogP of 2.36, 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-(2,3,6-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 178161838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).