methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate

C13H8F3NO2 — CID 170470359

IUPACmethyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H8F3NO2/c1-19-12(18)4-2-3-9-7-11(13(14,15)16)6-5-10(9)8-17/h5-7H,4H2,1H3
InChIKeyAAQGVNLDYHOXNS-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.49
Rot. Bonds1

About methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate

methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate (PubChem CID 170470359) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
PubChem CID170470359
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Namemethyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C13H8F3NO2/c1-19-12(18)4-2-3-9-7-11(13(14,15)16)6-5-10(9)8-17/h5-7H,4H2,1H3
InChIKeyAAQGVNLDYHOXNS-UHFFFAOYSA-N
XLogP2.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470323
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate (CID 170470359) is methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate?
The InChIKey is AAQGVNLDYHOXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c1-19-12(18)4-2-3-9-7-11(13(14,15)16)6-5-10(9)8-17/h5-7H,4H2,1H3.
What are the key properties of methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate?
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate has a molecular weight of 267.21 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170470359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).