3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid

C17H15BrF3NO3 — CID 122437712

IUPAC3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(CO)c2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C17H15BrF3NO3/c18-14-7-11(16(24)25)1-2-12(14)8-22-15(9-23)10-3-5-13(6-4-10)17(19,20)21/h1-7,15,22-23H,8-9H2,(H,24,25)
InChIKeyUBASBWZYMOYPBR-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.99
Rot. Bonds6

About 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid

3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 122437712) has the molecular formula C17H15BrF3NO3 and a molecular weight of 418.21 g/mol. Its IUPAC name is 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID122437712
Molecular FormulaC17H15BrF3NO3
Molecular Weight418.21 g/mol
Exact Mass417.02
IUPAC Name3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(CO)c2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C17H15BrF3NO3/c18-14-7-11(16(24)25)1-2-12(14)8-22-15(9-23)10-3-5-13(6-4-10)17(19,20)21/h1-7,15,22-23H,8-9H2,(H,24,25)
InChIKeyUBASBWZYMOYPBR-UHFFFAOYSA-N
XLogP3.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 3-bromo-4-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoate
CID 122439490
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 167860259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid (CID 122437712) is 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(CO)c2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is UBASBWZYMOYPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3NO3/c18-14-7-11(16(24)25)1-2-12(14)8-22-15(9-23)10-3-5-13(6-4-10)17(19,20)21/h1-7,15,22-23H,8-9H2,(H,24,25).
What are the key properties of 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 418.21 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122437712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).