phenyl 2-[4-(trifluoromethyl)phenyl]propanoate

C16H13F3O2 — CID 174831640

IUPACphenyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)Oc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2/c1-11(15(20)21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)16(17,18)19/h2-11H,1H3
InChIKeyXBEXCNJEHORHPO-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.41
Rot. Bonds3

About phenyl 2-[4-(trifluoromethyl)phenyl]propanoate

phenyl 2-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 174831640) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is phenyl 2-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namephenyl 2-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID174831640
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Namephenyl 2-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)Oc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O2/c1-11(15(20)21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)16(17,18)19/h2-11H,1H3
InChIKeyXBEXCNJEHORHPO-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
diphenyl 2-[(R)-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 164679719
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 91019979
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of phenyl 2-[4-(trifluoromethyl)phenyl]propanoate (CID 174831640) is phenyl 2-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for phenyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for phenyl 2-[4-(trifluoromethyl)phenyl]propanoate is CC(C(=O)Oc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of phenyl 2-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XBEXCNJEHORHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-11(15(20)21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)16(17,18)19/h2-11H,1H3.
What are the key properties of phenyl 2-[4-(trifluoromethyl)phenyl]propanoate?
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 294.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 174831640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).