3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C17H13Br2F3O3 — CID 23648094

IUPAC3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C17H13Br2F3O3/c18-13-7-10(4-5-15(23)24)8-14(19)16(13)25-9-11-2-1-3-12(6-11)17(20,21)22/h1-3,6-8H,4-5,9H2,(H,23,24)
InChIKeyNNEWESUWHJGSMJ-UHFFFAOYSA-N
MW482.09 g/mol
LogP5.83
Rot. Bonds6

About 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23648094) has the molecular formula C17H13Br2F3O3 and a molecular weight of 482.09 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID23648094
Molecular FormulaC17H13Br2F3O3
Molecular Weight482.09 g/mol
Exact Mass479.92
IUPAC Name3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C17H13Br2F3O3/c18-13-7-10(4-5-15(23)24)8-14(19)16(13)25-9-11-2-1-3-12(6-11)17(20,21)22/h1-3,6-8H,4-5,9H2,(H,23,24)
InChIKeyNNEWESUWHJGSMJ-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.09
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-{3,5-Dibromo-4-[(3-chlorophenyl)methoxy]phenyl}propanoic acid
CID 23648095
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 23648094) is 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccc(C(F)(F)F)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is NNEWESUWHJGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F3O3/c18-13-7-10(4-5-15(23)24)8-14(19)16(13)25-9-11-2-1-3-12(6-11)17(20,21)22/h1-3,6-8H,4-5,9H2,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 482.09 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23648094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).