methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate

C12H10F3NO3 — CID 170470375

IUPACmethyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-18-10(17)5-3-4-8-6-9(12(13,14)15)11(19-2)16-7-8/h6-7H,5H2,1-2H3
InChIKeyHGZVUNRTGMKZGG-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.02
Rot. Bonds2

About methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate

methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate (PubChem CID 170470375) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
PubChem CID170470375
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO3/c1-18-10(17)5-3-4-8-6-9(12(13,14)15)11(19-2)16-7-8/h6-7H,5H2,1-2H3
InChIKeyHGZVUNRTGMKZGG-UHFFFAOYSA-N
XLogP2.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470323
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 11715423
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
tert-butyl N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169468397
4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 167442924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate?
The IUPAC name of methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate (CID 170470375) is methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate?
The canonical SMILES for methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate is COC(=O)CC#Cc1cnc(OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate?
The InChIKey is HGZVUNRTGMKZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-10(17)5-3-4-8-6-9(12(13,14)15)11(19-2)16-7-8/h6-7H,5H2,1-2H3.
What are the key properties of methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate?
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate has a molecular weight of 273.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate is sourced from PubChem (CID 170470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).