methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate

C12H10BrFO2 — CID 170466613

IUPACmethyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCBr)c(F)c1
InChIInChI=1S/C12H10BrFO2/c1-16-12(15)10-6-5-9(11(14)8-10)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeyPDINXDGXSIVNMZ-UHFFFAOYSA-N
MW285.11 g/mol
LogP2.75
Rot. Bonds2

About methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate

methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate (PubChem CID 170466613) has the molecular formula C12H10BrFO2 and a molecular weight of 285.11 g/mol. Its IUPAC name is methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
PubChem CID170466613
Molecular FormulaC12H10BrFO2
Molecular Weight285.11 g/mol
Exact Mass283.98
IUPAC Namemethyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCBr)c(F)c1
InChIInChI=1S/C12H10BrFO2/c1-16-12(15)10-6-5-9(11(14)8-10)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeyPDINXDGXSIVNMZ-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
CID 121271458
methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate
CID 170466695
methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
CID 166559010
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate (CID 170466613) is methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate is COC(=O)c1ccc(C#CCCBr)c(F)c1.
What is the InChIKey of methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate?
The InChIKey is PDINXDGXSIVNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO2/c1-16-12(15)10-6-5-9(11(14)8-10)4-2-3-7-13/h5-6,8H,3,7H2,1H3.
What are the key properties of methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate?
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate has a molecular weight of 285.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate is sourced from PubChem (CID 170466613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).