ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate

C13H11F3O2 — CID 170471481

IUPACethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C(F)F)c(F)c1
InChIInChI=1S/C13H11F3O2/c1-2-18-12(17)5-3-4-9-6-7-10(13(15)16)11(14)8-9/h6-8,13H,2,5H2,1H3
InChIKeyNQNTXYVUSJMIIL-UHFFFAOYSA-N
MW256.22 g/mol
LogP3.07
Rot. Bonds3

About ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate

ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate (PubChem CID 170471481) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
PubChem CID170471481
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Nameethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(C(F)F)c(F)c1
InChIInChI=1S/C13H11F3O2/c1-2-18-12(17)5-3-4-9-6-7-10(13(15)16)11(14)8-9/h6-8,13H,2,5H2,1H3
InChIKeyNQNTXYVUSJMIIL-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.07
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-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate (CID 170471481) is ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate is CCOC(=O)CC#Cc1ccc(C(F)F)c(F)c1.
What is the InChIKey of ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate?
The InChIKey is NQNTXYVUSJMIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-2-18-12(17)5-3-4-9-6-7-10(13(15)16)11(14)8-9/h6-8,13H,2,5H2,1H3.
What are the key properties of ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate?
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate has a molecular weight of 256.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate is sourced from PubChem (CID 170471481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).