ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate

C12H13ClFNO2 — CID 103236693

IUPACethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(F)cc1Cl)C(=O)OCC
InChIInChI=1S/C12H13ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-4-9(14)6-10(11)13/h4-6,15H,2-3,7H2,1H3
InChIKeyICBUDERKKXADON-UHFFFAOYSA-N
MW257.69 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate

ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate (PubChem CID 103236693) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
PubChem CID103236693
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Nameethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccc(F)cc1Cl)C(=O)OCC
InChIInChI=1S/C12H13ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-4-9(14)6-10(11)13/h4-6,15H,2-3,7H2,1H3
InChIKeyICBUDERKKXADON-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 53.01
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

ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
CID 107791312
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
CID 103255006
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
2-chloro-N-(2-ethoxyethyl)-4-fluoroaniline
CID 43387861
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
2-(2-chloro-4-fluoroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 43404197
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
2-chloro-4-fluoro-N-(2-phenylprop-2-enyl)aniline
CID 113288100
2-(2-chloro-4-fluoroanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate (CID 103236693) is ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate is C=C(CNc1ccc(F)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate?
The InChIKey is ICBUDERKKXADON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-3-17-12(16)8(2)7-15-11-5-4-9(14)6-10(11)13/h4-6,15H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate?
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate has a molecular weight of 257.69 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate is sourced from PubChem (CID 103236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).