ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate

C12H11ClFNO2 — CID 170471303

IUPACethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)cc(Cl)c1N
InChIInChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-3-4-8-6-9(14)7-10(13)12(8)15/h6-7H,2,5,15H2,1H3
InChIKeyPNFMVWVVFDNBDN-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.37
Rot. Bonds2

About ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate

ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate (PubChem CID 170471303) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
PubChem CID170471303
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Nameethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(F)cc(Cl)c1N
InChIInChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-3-4-8-6-9(14)7-10(13)12(8)15/h6-7H,2,5,15H2,1H3
InChIKeyPNFMVWVVFDNBDN-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate (CID 170471303) is ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(F)cc(Cl)c1N.
What is the InChIKey of ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate?
The InChIKey is PNFMVWVVFDNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-2-17-11(16)5-3-4-8-6-9(14)7-10(13)12(8)15/h6-7H,2,5,15H2,1H3.
What are the key properties of ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate?
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate has a molecular weight of 255.68 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate is sourced from PubChem (CID 170471303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).