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

C12H10ClFO2 — CID 170468243

IUPACmethyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C12H10ClFO2/c1-16-12(15)10-6-5-9(11(14)8-10)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeyHXJZZQROVUKTIZ-UHFFFAOYSA-N
MW240.66 g/mol
LogP2.59
Rot. Bonds2

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

methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate (PubChem CID 170468243) has the molecular formula C12H10ClFO2 and a molecular weight of 240.66 g/mol. Its IUPAC name is methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
PubChem CID170468243
Molecular FormulaC12H10ClFO2
Molecular Weight240.66 g/mol
Exact Mass240.04
IUPAC Namemethyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCCl)c(F)c1
InChIInChI=1S/C12H10ClFO2/c1-16-12(15)10-6-5-9(11(14)8-10)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeyHXJZZQROVUKTIZ-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 52.59
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-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-[2-(2,6-difluoro-4-hydroxyphenyl)ethynyl]-3-fluorobenzoate
CID 121271458
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
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
methyl 3-(4-chlorobut-1-ynyl)pyridine-2-carboxylate
CID 170468152
methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
CID 170468167
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate (CID 170468243) is methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate is COC(=O)c1ccc(C#CCCCl)c(F)c1.
What is the InChIKey of methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate?
The InChIKey is HXJZZQROVUKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO2/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-chlorobut-1-ynyl)-3-fluorobenzoate?
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate has a molecular weight of 240.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate is sourced from PubChem (CID 170468243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).