1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene

C14H20ClFO — CID 83940724

IUPAC1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene
SMILESCCCOc1c(C)cc(Cl)c(C)c1CCCF
InChIInChI=1S/C14H20ClFO/c1-4-8-17-14-10(2)9-13(15)11(3)12(14)6-5-7-16/h9H,4-8H2,1-3H3
InChIKeyJJPJZNJUYFALNV-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.65
Rot. Bonds6

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

1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene (PubChem CID 83940724) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene.

Molecular Properties

Compound Name1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene
PubChem CID83940724
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene
SMILESCCCOc1c(C)cc(Cl)c(C)c1CCCF
InChIInChI=1S/C14H20ClFO/c1-4-8-17-14-10(2)9-13(15)11(3)12(14)6-5-7-16/h9H,4-8H2,1-3H3
InChIKeyJJPJZNJUYFALNV-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene?
The IUPAC name of 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene (CID 83940724) is 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene.
What is the SMILES notation for 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene?
The canonical SMILES for 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene is CCCOc1c(C)cc(Cl)c(C)c1CCCF.
What is the InChIKey of 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene?
The InChIKey is JJPJZNJUYFALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-4-8-17-14-10(2)9-13(15)11(3)12(14)6-5-7-16/h9H,4-8H2,1-3H3.
What are the key properties of 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene?
1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene has a molecular weight of 258.76 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-fluoropropyl)-2,5-dimethyl-4-propoxybenzene is sourced from PubChem (CID 83940724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).