2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane

C19H15F5O3 — CID 145389470

IUPAC2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C(F)(F)Oc2ccc3cc(C#CC(F)(F)F)ccc3c2)OC1
InChIInChI=1S/C19H15F5O3/c1-12-10-25-17(26-11-12)19(23,24)27-16-5-4-14-8-13(2-3-15(14)9-16)6-7-18(20,21)22/h2-5,8-9,12,17H,10-11H2,1H3
InChIKeyCODXWZKSMQURIG-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.73
Rot. Bonds3

About 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane

2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane (PubChem CID 145389470) has the molecular formula C19H15F5O3 and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane
PubChem CID145389470
Molecular FormulaC19H15F5O3
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Name2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C(F)(F)Oc2ccc3cc(C#CC(F)(F)F)ccc3c2)OC1
InChIInChI=1S/C19H15F5O3/c1-12-10-25-17(26-11-12)19(23,24)27-16-5-4-14-8-13(2-3-15(14)9-16)6-7-18(20,21)22/h2-5,8-9,12,17H,10-11H2,1H3
InChIKeyCODXWZKSMQURIG-UHFFFAOYSA-N
XLogP4.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389500
5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane
CID 138468510
4-(6-methoxynaphthalen-2-yl)-2-methylbut-3-yn-2-amine
CID 63996890
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
CID 138468139
1,3-difluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene;1,3-difluoro-6-(5-methyl-1,3-dioxan-2-yl)naphthalene-2-carbaldehyde
CID 145389430
2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459100
2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 138468147
1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 138458220
1,2-dichloro-4-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 56958304
6-[[2,6-difluoro-4-[(4-methylcyclohexyl)methoxy]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468367
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
CID 138468125
CID 91802378
CID 91802378

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane (CID 145389470) is 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane is CC1COC(C(F)(F)Oc2ccc3cc(C#CC(F)(F)F)ccc3c2)OC1.
What is the InChIKey of 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane?
The InChIKey is CODXWZKSMQURIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O3/c1-12-10-25-17(26-11-12)19(23,24)27-16-5-4-14-8-13(2-3-15(14)9-16)6-7-18(20,21)22/h2-5,8-9,12,17H,10-11H2,1H3.
What are the key properties of 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane?
2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane has a molecular weight of 386.32 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 145389470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).