3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride

C13H14BClF3NO4 — CID 158666373

IUPAC3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride
SMILESCl.Nc1cccc(O)c1-c1ccccc1C(F)(F)F.OB(O)O
InChIInChI=1S/C13H10F3NO.BH3O3.ClH/c14-13(15,16)9-5-2-1-4-8(9)12-10(17)6-3-7-11(12)18;2-1(3)4;/h1-7,18H,17H2;2-4H;1H
InChIKeyGTFKEWXDCFJHNJ-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.03
Rot. Bonds1

About 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride

3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride (PubChem CID 158666373) has the molecular formula C13H14BClF3NO4 and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride.

Molecular Properties

Compound Name3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride
PubChem CID158666373
Molecular FormulaC13H14BClF3NO4
Molecular Weight351.52 g/mol
Exact Mass351.07
IUPAC Name3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride
SMILESCl.Nc1cccc(O)c1-c1ccccc1C(F)(F)F.OB(O)O
InChIInChI=1S/C13H10F3NO.BH3O3.ClH/c14-13(15,16)9-5-2-1-4-8(9)12-10(17)6-3-7-11(12)18;2-1(3)4;/h1-7,18H,17H2;2-4H;1H
InChIKeyGTFKEWXDCFJHNJ-UHFFFAOYSA-N
XLogP2.03
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 69026601
2-amino-6-(trifluoromethyl)phenol
CID 22272746
1,3-difluoro-2-[2-(trifluoromethyl)phenyl]benzene
CID 118991852
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866
2-(trifluoromethyl)phenol
CID 162212145
[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631566
2-[2-(trifluoromethyl)phenyl]benzene-1,4-diamine;dihydrochloride
CID 18371370
4,5-difluoro-2-[2-(trifluoromethyl)phenyl]phenol
CID 118823457
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110
[4-[2-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 175107537

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride?
The IUPAC name of 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride (CID 158666373) is 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride.
What is the SMILES notation for 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride?
The canonical SMILES for 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride is Cl.Nc1cccc(O)c1-c1ccccc1C(F)(F)F.OB(O)O.
What is the InChIKey of 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride?
The InChIKey is GTFKEWXDCFJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO.BH3O3.ClH/c14-13(15,16)9-5-2-1-4-8(9)12-10(17)6-3-7-11(12)18;2-1(3)4;/h1-7,18H,17H2;2-4H;1H.
What are the key properties of 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride?
3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride has a molecular weight of 351.52 g/mol, XLogP of 2.03, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride is sourced from PubChem (CID 158666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).