2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene

C13H18ClFO — CID 54017629

IUPAC2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene
SMILESCCC(OC)C(CC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-4-10(13(5-2)16-3)11-7-6-9(15)8-12(11)14/h6-8,10,13H,4-5H2,1-3H3
InChIKeyUPOYRGPYVJPJJJ-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.40
Rot. Bonds5

About 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene

2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene (PubChem CID 54017629) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene
PubChem CID54017629
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene
SMILESCCC(OC)C(CC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFO/c1-4-10(13(5-2)16-3)11-7-6-9(15)8-12(11)14/h6-8,10,13H,4-5H2,1-3H3
InChIKeyUPOYRGPYVJPJJJ-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 91718298
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CID 91718299
2-(2-Chloro-6-fluorophenyl)ethanol
CID 2733235
1-(2-Chloro-6-fluorophenyl)ethan-1-ol
CID 13304279
1-(2-Chloro-4-fluorophenyl)ethan-1-ol
CID 14501805
(1S)-1-(2-chloro-4-fluorophenyl)ethan-1-ol
CID 40427220
2-(2-Chlorophenyl)cyclopentan-1-ol
CID 54593497
1-(2-Chloro-6-fluorophenyl)propan-1-ol
CID 63894092
(1S)-1-(2-chloro-5-fluorophenyl)ethan-1-ol
CID 118480624
(1R)-1-(2-chloro-5-fluorophenyl)ethan-1-ol
CID 130739010
2-Chloro-6-fluorobenzyl alcohol, n-pentyl ether
CID 91718289
2-Chloro-6-fluorobenzyl alcohol, 2-methylpropyl ether
CID 91718294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene?
The IUPAC name of 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene (CID 54017629) is 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene is CCC(OC)C(CC)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene?
The InChIKey is UPOYRGPYVJPJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-4-10(13(5-2)16-3)11-7-6-9(15)8-12(11)14/h6-8,10,13H,4-5H2,1-3H3.
What are the key properties of 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene?
2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene has a molecular weight of 244.74 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene is sourced from PubChem (CID 54017629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).