tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate

C14H17F3O2 — CID 157381278

IUPACtert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-13(2,3)19-12(18)8-7-10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyBINDZTRIUXZKTR-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate

tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 157381278) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID157381278
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Nametert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O2/c1-13(2,3)19-12(18)8-7-10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyBINDZTRIUXZKTR-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
CID 66629338
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
CID 66765026
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate (CID 157381278) is tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is BINDZTRIUXZKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-13(2,3)19-12(18)8-7-10-5-4-6-11(9-10)14(15,16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate?
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 274.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 157381278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).