1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

C20H21F3O4 — CID 159023275

IUPAC1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESC1COCCO1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2.C4H8O2/c1-21-15(20)13-6-2-11(3-7-13)10-12-4-8-14(9-5-12)16(17,18)19;1-2-6-4-3-5-1/h2-9H,10H2,1H3;1-4H2
InChIKeyJTYVYXURTUBHAH-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.12
Rot. Bonds3

About 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 159023275) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Name1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID159023275
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESC1COCCO1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2.C4H8O2/c1-21-15(20)13-6-2-11(3-7-13)10-12-4-8-14(9-5-12)16(17,18)19;1-2-6-4-3-5-1/h2-9H,10H2,1H3;1-4H2
InChIKeyJTYVYXURTUBHAH-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate 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

methyl 4-[8-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]benzoate
CID 156773838
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
CID 130432758
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-(2-morpholin-4-ylpropan-2-yl)benzoate
CID 167529344
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (CID 159023275) is 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is C1COCCO1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is JTYVYXURTUBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2.C4H8O2/c1-21-15(20)13-6-2-11(3-7-13)10-12-4-8-14(9-5-12)16(17,18)19;1-2-6-4-3-5-1/h2-9H,10H2,1H3;1-4H2.
What are the key properties of 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 382.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 159023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).