3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid

C15H11BrF3NO4 — CID 171258148

IUPAC3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C15H11BrF3NO4/c16-11-6-8(14(22)23)5-10(13(11)21)12(20)7-1-3-9(4-2-7)24-15(17,18)19/h1-6,12,21H,20H2,(H,22,23)/t12-/m1/s1
InChIKeyDALDKEMJDIUVAO-GFCCVEGCSA-N
MW406.15 g/mol
LogP3.80
Rot. Bonds4

About 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid

3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid (PubChem CID 171258148) has the molecular formula C15H11BrF3NO4 and a molecular weight of 406.15 g/mol. Its IUPAC name is 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
PubChem CID171258148
Molecular FormulaC15H11BrF3NO4
Molecular Weight406.15 g/mol
Exact Mass404.98
IUPAC Name3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(=O)O)cc(Br)c1O
InChIInChI=1S/C15H11BrF3NO4/c16-11-6-8(14(22)23)5-10(13(11)21)12(20)7-1-3-9(4-2-7)24-15(17,18)19/h1-6,12,21H,20H2,(H,22,23)/t12-/m1/s1
InChIKeyDALDKEMJDIUVAO-GFCCVEGCSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.15
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
CID 171246757
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid?
The IUPAC name of 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid (CID 171258148) is 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid is N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(C(=O)O)cc(Br)c1O.
What is the InChIKey of 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid?
The InChIKey is DALDKEMJDIUVAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H11BrF3NO4/c16-11-6-8(14(22)23)5-10(13(11)21)12(20)7-1-3-9(4-2-7)24-15(17,18)19/h1-6,12,21H,20H2,(H,22,23)/t12-/m1/s1.
What are the key properties of 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid?
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid has a molecular weight of 406.15 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid is sourced from PubChem (CID 171258148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).