methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate

C15H14FNO2 — CID 166559010

IUPACmethyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CC(C)(C)CC#N)c(F)c1
InChIInChI=1S/C15H14FNO2/c1-15(2,8-9-17)7-6-11-4-5-12(10-13(11)16)14(18)19-3/h4-5,10H,8H2,1-3H3
InChIKeyDUMZVCHTOKBYBC-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate

methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate (PubChem CID 166559010) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
PubChem CID166559010
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CC(C)(C)CC#N)c(F)c1
InChIInChI=1S/C15H14FNO2/c1-15(2,8-9-17)7-6-11-4-5-12(10-13(11)16)14(18)19-3/h4-5,10H,8H2,1-3H3
InChIKeyDUMZVCHTOKBYBC-UHFFFAOYSA-N
XLogP2.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.90
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-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
CID 121271458
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 4-(4-cyano-3-fluorophenyl)sulfanylbenzoate
CID 91878480
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate
CID 171577743
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate (CID 166559010) is methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate is COC(=O)c1ccc(C#CC(C)(C)CC#N)c(F)c1.
What is the InChIKey of methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate?
The InChIKey is DUMZVCHTOKBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-15(2,8-9-17)7-6-11-4-5-12(10-13(11)16)14(18)19-3/h4-5,10H,8H2,1-3H3.
What are the key properties of methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate?
methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate has a molecular weight of 259.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate is sourced from PubChem (CID 166559010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).