3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

C21H19Br2F4NO3 — CID 87750526

IUPAC3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1cc(Br)c(OCc2cc(NC3CCC3)cc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C21H19Br2F4NO3/c22-16-6-11(8-18(24)20(29)30)7-17(23)19(16)31-10-12-4-13(21(25,26)27)9-15(5-12)28-14-2-1-3-14/h4-7,9,14,18,28H,1-3,8,10H2,(H,29,30)
InChIKeyUNAVVCDODOEERH-UHFFFAOYSA-N
MW569.19 g/mol
LogP6.74
Rot. Bonds8

About 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87750526) has the molecular formula C21H19Br2F4NO3 and a molecular weight of 569.19 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
PubChem CID87750526
Molecular FormulaC21H19Br2F4NO3
Molecular Weight569.19 g/mol
Exact Mass566.97
IUPAC Name3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1cc(Br)c(OCc2cc(NC3CCC3)cc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C21H19Br2F4NO3/c22-16-6-11(8-18(24)20(29)30)7-17(23)19(16)31-10-12-4-13(21(25,26)27)9-15(5-12)28-14-2-1-3-14/h4-7,9,14,18,28H,1-3,8,10H2,(H,29,30)
InChIKeyUNAVVCDODOEERH-UHFFFAOYSA-N
XLogP6.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.19
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87749168
3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69244667
3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781270
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 69246060
3-[3,5-dibromo-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 173183167
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
2-[[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[3-(ethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183154
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
3-bromo-N-cyclohexyl-5-(trifluoromethyl)aniline
CID 65491603
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (CID 87750526) is 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is O=C(O)C(F)Cc1cc(Br)c(OCc2cc(NC3CCC3)cc(C(F)(F)F)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is UNAVVCDODOEERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2F4NO3/c22-16-6-11(8-18(24)20(29)30)7-17(23)19(16)31-10-12-4-13(21(25,26)27)9-15(5-12)28-14-2-1-3-14/h4-7,9,14,18,28H,1-3,8,10H2,(H,29,30).
What are the key properties of 3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 569.19 g/mol, XLogP of 6.74, 8 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-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87750526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).