2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid

C13H13F2NO3 — CID 151662804

IUPAC2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
SMILESCc1c(F)ccc(C(=O)C(=CN(C)C)C(=O)O)c1F
InChIInChI=1S/C13H13F2NO3/c1-7-10(14)5-4-8(11(7)15)12(17)9(13(18)19)6-16(2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyQWWWWAJVFREHQH-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.99
Rot. Bonds4

About 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid

2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid (PubChem CID 151662804) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
PubChem CID151662804
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
SMILESCc1c(F)ccc(C(=O)C(=CN(C)C)C(=O)O)c1F
InChIInChI=1S/C13H13F2NO3/c1-7-10(14)5-4-8(11(7)15)12(17)9(13(18)19)6-16(2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyQWWWWAJVFREHQH-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoic acid
CID 90272115
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
3-(dimethylamino)-2-methylsulfonyl-1-(2,4,5-trifluoro-3-methylphenyl)prop-2-en-1-one
CID 173391244
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
CID 139822873
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
(Z)-3-(dimethylamino)-2-([1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)prop-2-enoic acid
CID 90112819
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid?
The IUPAC name of 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid (CID 151662804) is 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid?
The canonical SMILES for 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid is Cc1c(F)ccc(C(=O)C(=CN(C)C)C(=O)O)c1F.
What is the InChIKey of 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid?
The InChIKey is QWWWWAJVFREHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7-10(14)5-4-8(11(7)15)12(17)9(13(18)19)6-16(2)3/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid?
2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid has a molecular weight of 269.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid is sourced from PubChem (CID 151662804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).