methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate

C14H18FNO2 — CID 77101546

IUPACmethyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate
SMILESCCC(=CCN(C)c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C14H18FNO2/c1-4-11(14(17)18-3)8-9-16(2)13-7-5-6-12(15)10-13/h5-8,10H,4,9H2,1-3H3
InChIKeyDXDNVOJMBOUAHG-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate

methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate (PubChem CID 77101546) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate
PubChem CID77101546
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate
SMILESCCC(=CCN(C)c1cccc(F)c1)C(=O)OC
InChIInChI=1S/C14H18FNO2/c1-4-11(14(17)18-3)8-9-16(2)13-7-5-6-12(15)10-13/h5-8,10H,4,9H2,1-3H3
InChIKeyDXDNVOJMBOUAHG-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-N-methylanilino)butan-2-one
CID 62038249
methyl (Z)-2-ethyl-4-[2-(3-fluorophenyl)ethylamino]but-2-enoate
CID 103239050
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
5-(3-fluoro-N-methylanilino)pentanehydrazide
CID 63583475
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
CID 65473627
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
3-(3-fluoro-N-methylanilino)propanal
CID 63041284
N-(chloromethyl)-3-fluoro-N-methylaniline
CID 115262926
1-ethyl-3-(3-fluorophenyl)-1,3-dimethylurea
CID 116655437
methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79621537

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate (CID 77101546) is methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate is CCC(=CCN(C)c1cccc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate?
The InChIKey is DXDNVOJMBOUAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-4-11(14(17)18-3)8-9-16(2)13-7-5-6-12(15)10-13/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate?
methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate has a molecular weight of 251.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoate is sourced from PubChem (CID 77101546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).