methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate

C17H15F3O2 — CID 91113479

IUPACmethyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3O2/c1-22-16(21)10-5-12-3-2-4-14(11-12)13-6-8-15(9-7-13)17(18,19)20/h2-4,6-9,11H,5,10H2,1H3
InChIKeyPKJSXYBJULVADS-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.48
Rot. Bonds4

About methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate

methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 91113479) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID91113479
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Namemethyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3O2/c1-22-16(21)10-5-12-3-2-4-14(11-12)13-6-8-15(9-7-13)17(18,19)20/h2-4,6-9,11H,5,10H2,1H3
InChIKeyPKJSXYBJULVADS-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[3-(2-fluoro-6-methoxyphenyl)phenyl]propanoate
CID 146186663
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 91113479) is methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is PKJSXYBJULVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-22-16(21)10-5-12-3-2-4-14(11-12)13-6-8-15(9-7-13)17(18,19)20/h2-4,6-9,11H,5,10H2,1H3.
What are the key properties of methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 308.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 91113479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).