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

C18H16Br2F3NO3 — CID 11584327

IUPAC3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCNc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16Br2F3NO3/c1-24-13-5-11(4-12(8-13)18(21,22)23)9-27-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26)
InChIKeySPZIDKSKRFZVDA-UHFFFAOYSA-N
MW511.13 g/mol
LogP5.87
Rot. Bonds7

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

3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11584327) has the molecular formula C18H16Br2F3NO3 and a molecular weight of 511.13 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID11584327
Molecular FormulaC18H16Br2F3NO3
Molecular Weight511.13 g/mol
Exact Mass508.94
IUPAC Name3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCNc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16Br2F3NO3/c1-24-13-5-11(4-12(8-13)18(21,22)23)9-27-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26)
InChIKeySPZIDKSKRFZVDA-UHFFFAOYSA-N
XLogP5.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.13
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-Dibromo-4-(3-amino-benzyloxy)phenyl]propionic acid
CID 10202877
3-(3,5-Dibromo-4-{[3-(diethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 23648096
3-(3,5-Dibromo-4-{[3-(ethylamino)phenyl]methoxy}phenyl)propanoic acid
CID 9825337
3-[3,5-Dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124157
3-[4-[[3-Amino-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromophenyl]propanoic acid
CID 44124158
3-[3,5-Dibromo-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44124395
3-[3,5-Dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 44124735
2-[[3,5-Dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 44124841
3-[3,5-Dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
CID 44124846
3-[3,5-Dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 44125095
2-[[3,5-Dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 44125096
3-[3,5-Dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 44125230

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 11584327) is 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CNc1cc(COc2c(Br)cc(CCC(=O)O)cc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is SPZIDKSKRFZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2F3NO3/c1-24-13-5-11(4-12(8-13)18(21,22)23)9-27-17-14(19)6-10(7-15(17)20)2-3-16(25)26/h4-8,24H,2-3,9H2,1H3,(H,25,26).
What are the key properties of 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 511.13 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 11584327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).