methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate

C10H9ClFNO2 — CID 70665556

IUPACmethyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
SMILESC=C(Nc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C10H9ClFNO2/c1-6(10(14)15-2)13-7-3-4-8(11)9(12)5-7/h3-5,13H,1H2,2H3
InChIKeyJJLHTPUPVCMTCA-UHFFFAOYSA-N
MW229.64 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate

methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate (PubChem CID 70665556) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
PubChem CID70665556
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Namemethyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
SMILESC=C(Nc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C10H9ClFNO2/c1-6(10(14)15-2)13-7-3-4-8(11)9(12)5-7/h3-5,13H,1H2,2H3
InChIKeyJJLHTPUPVCMTCA-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
N-(4-chloro-3-fluorophenyl)pyridine-4-carboxamide
CID 47228006
3-amino-N-(4-chloro-3-fluorophenyl)-4-methoxybenzamide
CID 61466446
N-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)furan-2-carboxamide
CID 78882500
3,5-dibromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 107980248
methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
CID 103246433
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
N-(4-chloro-3-fluorophenyl)-2-hydroxy-4-methylbenzamide
CID 60795096

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate?
The IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate (CID 70665556) is methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate.
What is the SMILES notation for methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate?
The canonical SMILES for methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate is C=C(Nc1ccc(Cl)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate?
The InChIKey is JJLHTPUPVCMTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-6(10(14)15-2)13-7-3-4-8(11)9(12)5-7/h3-5,13H,1H2,2H3.
What are the key properties of methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate?
methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate has a molecular weight of 229.64 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 70665556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).