(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

C11H11F2NO — CID 63706116

IUPAC(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3/b6-5+
InChIKeyLMRJHGLZTUEMNZ-AATRIKPKSA-N
MW211.21 g/mol
LogP2.22
Rot. Bonds3

About (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 63706116) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID63706116
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3/b6-5+
InChIKeyLMRJHGLZTUEMNZ-AATRIKPKSA-N
XLogP2.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.22
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

(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
CID 178161838
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
N-[2-chloro-5-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
CID 23160556
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
3-(dimethylamino)-1-quinolin-6-ylprop-2-en-1-one
CID 155675024

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 63706116) is (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LMRJHGLZTUEMNZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3/b6-5+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 211.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 63706116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).