(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate

C12H13F2NO2 — CID 174520339

IUPAC(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
SMILESCC(=CN(C)C)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-8(7-15(2)3)12(16)17-11-5-4-9(13)6-10(11)14/h4-7H,1-3H3
InChIKeyKOFYFCMLMRCPNN-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.34
Rot. Bonds3

About (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate

(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate (PubChem CID 174520339) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
PubChem CID174520339
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
SMILESCC(=CN(C)C)C(=O)Oc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-8(7-15(2)3)12(16)17-11-5-4-9(13)6-10(11)14/h4-7H,1-3H3
InChIKeyKOFYFCMLMRCPNN-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl) propanoate
CID 18525986
(2,4-difluorophenyl) ethaneperoxoate
CID 87886342
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
(2-fluorophenyl) 2-oxopropanoate
CID 54044054
(2,4-difluorophenyl) prop-2-ynoate
CID 88851570
(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
CID 88574356
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 121305738
(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
CID 58981575
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate?
The IUPAC name of (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate (CID 174520339) is (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate.
What is the SMILES notation for (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate?
The canonical SMILES for (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate is CC(=CN(C)C)C(=O)Oc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate?
The InChIKey is KOFYFCMLMRCPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-8(7-15(2)3)12(16)17-11-5-4-9(13)6-10(11)14/h4-7H,1-3H3.
What are the key properties of (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate?
(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate has a molecular weight of 241.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate is sourced from PubChem (CID 174520339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).