2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane

C14H19FO3 — CID 144978945

IUPAC2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(OCCCF)cc2)OC1
InChIInChI=1S/C14H19FO3/c1-11-9-17-14(18-10-11)12-3-5-13(6-4-12)16-8-2-7-15/h3-6,11,14H,2,7-10H2,1H3
InChIKeyNGBZBQRLHXTDDN-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane

2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane (PubChem CID 144978945) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane
PubChem CID144978945
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2ccc(OCCCF)cc2)OC1
InChIInChI=1S/C14H19FO3/c1-11-9-17-14(18-10-11)12-3-5-13(6-4-12)16-8-2-7-15/h3-6,11,14H,2,7-10H2,1H3
InChIKeyNGBZBQRLHXTDDN-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
CID 82774938
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942
(2S)-2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
CID 42544290
2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
CID 18526272
(2R)-2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
CID 42544288
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
4-methyl-2-(4-prop-2-enoxyphenyl)-1,3-dioxolane
CID 123516805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane (CID 144978945) is 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(OCCCF)cc2)OC1.
What is the InChIKey of 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane?
The InChIKey is NGBZBQRLHXTDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-11-9-17-14(18-10-11)12-3-5-13(6-4-12)16-8-2-7-15/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane?
2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane has a molecular weight of 254.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropoxy)phenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 144978945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).