1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene

C13H18ClFO — CID 83940600

IUPAC1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene
SMILESCCOc1c(C)cc(Cl)c(C)c1CCCF
InChIInChI=1S/C13H18ClFO/c1-4-16-13-9(2)8-12(14)10(3)11(13)6-5-7-15/h8H,4-7H2,1-3H3
InChIKeyMKBIBDQUXULFJU-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.26
Rot. Bonds5

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

1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene (PubChem CID 83940600) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene
PubChem CID83940600
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene
SMILESCCOc1c(C)cc(Cl)c(C)c1CCCF
InChIInChI=1S/C13H18ClFO/c1-4-16-13-9(2)8-12(14)10(3)11(13)6-5-7-15/h8H,4-7H2,1-3H3
InChIKeyMKBIBDQUXULFJU-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-Chloro-2-isopropyl-5-methylphenyl 2-methylpropanoate
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2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chlorochroman
CID 133341
5-Chloro-3,6-dimethyl-2,3-dihydro-1-benzofuran
CID 134952013
1-Chloro-4-methoxy-2,3-dimethylbenzene
CID 12657711
1-Chloro-4-isopropoxynaphthalene
CID 58905353
Ethanol, 2-(4-chlorothymyloxy)-
CID 143254
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CID 15058746

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene?
The IUPAC name of 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene (CID 83940600) is 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene?
The canonical SMILES for 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene is CCOc1c(C)cc(Cl)c(C)c1CCCF.
What is the InChIKey of 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene?
The InChIKey is MKBIBDQUXULFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-4-16-13-9(2)8-12(14)10(3)11(13)6-5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene?
1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene has a molecular weight of 244.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-3-(3-fluoropropyl)-2,5-dimethylbenzene is sourced from PubChem (CID 83940600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).