2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene

C16H18ClFO — CID 55197478

IUPAC2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
SMILESFc1ccc(OCC2CCCC2)c(C#CCCCl)c1
InChIInChI=1S/C16H18ClFO/c17-10-4-3-7-14-11-15(18)8-9-16(14)19-12-13-5-1-2-6-13/h8-9,11,13H,1-2,4-6,10,12H2
InChIKeyCTOXDSXHZPFNIB-UHFFFAOYSA-N
MW280.77 g/mol
LogP4.38
Rot. Bonds4

About 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene

2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene (PubChem CID 55197478) has the molecular formula C16H18ClFO and a molecular weight of 280.77 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
PubChem CID55197478
Molecular FormulaC16H18ClFO
Molecular Weight280.77 g/mol
Exact Mass280.10
IUPAC Name2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
SMILESFc1ccc(OCC2CCCC2)c(C#CCCCl)c1
InChIInChI=1S/C16H18ClFO/c17-10-4-3-7-14-11-15(18)8-9-16(14)19-12-13-5-1-2-6-13/h8-9,11,13H,1-2,4-6,10,12H2
InChIKeyCTOXDSXHZPFNIB-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
CID 62385727
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170465088
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-fluorobenzene
CID 107698926
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
[2-(cyclohexylmethoxy)-5-fluorophenyl]methanol
CID 107698568
2-[2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]ethynyl]-5-fluorophenol
CID 142934694
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene (CID 55197478) is 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene is Fc1ccc(OCC2CCCC2)c(C#CCCCl)c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene?
The InChIKey is CTOXDSXHZPFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO/c17-10-4-3-7-14-11-15(18)8-9-16(14)19-12-13-5-1-2-6-13/h8-9,11,13H,1-2,4-6,10,12H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene?
2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene has a molecular weight of 280.77 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene is sourced from PubChem (CID 55197478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).