1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene

C12H16ClFO3 — CID 83925598

IUPAC1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene
SMILESCOc1c(Cl)cc(CCCF)c(OC)c1OC
InChIInChI=1S/C12H16ClFO3/c1-15-10-8(5-4-6-14)7-9(13)11(16-2)12(10)17-3/h7H,4-6H2,1-3H3
InChIKeyXSCRACHVPRVIPB-UHFFFAOYSA-N
MW262.71 g/mol
LogP3.27
Rot. Bonds6

About 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene

1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene (PubChem CID 83925598) has the molecular formula C12H16ClFO3 and a molecular weight of 262.71 g/mol. Its IUPAC name is 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene
PubChem CID83925598
Molecular FormulaC12H16ClFO3
Molecular Weight262.71 g/mol
Exact Mass262.08
IUPAC Name1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene
SMILESCOc1c(Cl)cc(CCCF)c(OC)c1OC
InChIInChI=1S/C12H16ClFO3/c1-15-10-8(5-4-6-14)7-9(13)11(16-2)12(10)17-3/h7H,4-6H2,1-3H3
InChIKeyXSCRACHVPRVIPB-UHFFFAOYSA-N
XLogP3.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene (CID 83925598) is 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene is COc1c(Cl)cc(CCCF)c(OC)c1OC.
What is the InChIKey of 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene?
The InChIKey is XSCRACHVPRVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3/c1-15-10-8(5-4-6-14)7-9(13)11(16-2)12(10)17-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene?
1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene has a molecular weight of 262.71 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(3-fluoropropyl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 83925598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).