methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate

C12H13ClFNO2 — CID 114843762

IUPACmethyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h3-5,7,11,15H,1,6H2,2H3
InChIKeyUXUQCFCPWISBBI-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate

methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate (PubChem CID 114843762) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
PubChem CID114843762
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Namemethyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h3-5,7,11,15H,1,6H2,2H3
InChIKeyUXUQCFCPWISBBI-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dichlorophenyl)-2-(prop-2-enylamino)acetate
CID 55063476
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-(2,4-dichlorophenyl)pent-4-enoate
CID 21499630
methyl 2-(5-chloroquinolin-8-yl)-2-(prop-2-enylamino)acetate
CID 115959645
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
CID 62355280
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
1-(4-chloro-2-fluorophenyl)-N-propylbut-3-en-1-amine
CID 63081783
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate
CID 107124379
methyl 2-(2,4-difluorophenyl)-2-(methylamino)acetate
CID 60787900

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate (CID 114843762) is methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OC)c1ccc(Cl)cc1F.
What is the InChIKey of methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is UXUQCFCPWISBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-3-6-15-11(12(16)17-2)9-5-4-8(13)7-10(9)14/h3-5,7,11,15H,1,6H2,2H3.
What are the key properties of methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate?
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 257.69 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 114843762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).