methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate

C12H11ClFNO2 — CID 114453703

IUPACmethyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFNO2/c1-3-4-15-11(12(16)17-2)8-5-9(13)7-10(14)6-8/h1,5-7,11,15H,4H2,2H3
InChIKeyNSTPZHUTIOTJBV-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 114453703) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID114453703
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Namemethyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFNO2/c1-3-4-15-11(12(16)17-2)8-5-9(13)7-10(14)6-8/h1,5-7,11,15H,4H2,2H3
InChIKeyNSTPZHUTIOTJBV-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
methyl 2-(3,5-dichlorophenyl)-2-(prop-2-enylamino)acetate
CID 55063476
methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114454668
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate (CID 114453703) is methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1cc(F)cc(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is NSTPZHUTIOTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-3-4-15-11(12(16)17-2)8-5-9(13)7-10(14)6-8/h1,5-7,11,15H,4H2,2H3.
What are the key properties of methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 255.68 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 114453703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).