ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate

C13H9Cl2F3O2 — CID 170472079

IUPACethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9Cl2F3O2/c1-2-20-12(19)5-3-4-9-10(14)6-8(7-11(9)15)13(16,17)18/h6-7H,2,5H2,1H3
InChIKeyLAEPYRGXFMVEME-UHFFFAOYSA-N
MW325.11 g/mol
LogP4.32
Rot. Bonds2

About ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate

ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate (PubChem CID 170472079) has the molecular formula C13H9Cl2F3O2 and a molecular weight of 325.11 g/mol. Its IUPAC name is ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
PubChem CID170472079
Molecular FormulaC13H9Cl2F3O2
Molecular Weight325.11 g/mol
Exact Mass323.99
IUPAC Nameethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9Cl2F3O2/c1-2-20-12(19)5-3-4-9-10(14)6-8(7-11(9)15)13(16,17)18/h6-7H,2,5H2,1H3
InChIKeyLAEPYRGXFMVEME-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate
CID 174832456
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate (CID 170472079) is ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate?
The InChIKey is LAEPYRGXFMVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3O2/c1-2-20-12(19)5-3-4-9-10(14)6-8(7-11(9)15)13(16,17)18/h6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate?
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate has a molecular weight of 325.11 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170472079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).