4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol

C14H12F3NO3 — CID 171245554

IUPAC4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-10-4-1-8(2-5-10)13(18)9-3-6-11(19)12(20)7-9/h1-7,13,19-20H,18H2/t13-/m1/s1
InChIKeyGBJBJQYLANPDNW-CYBMUJFWSA-N
MW299.25 g/mol
LogP3.04
Rot. Bonds3

About 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol

4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol (PubChem CID 171245554) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
PubChem CID171245554
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-10-4-1-8(2-5-10)13(18)9-3-6-11(19)12(20)7-9/h1-7,13,19-20H,18H2/t13-/m1/s1
InChIKeyGBJBJQYLANPDNW-CYBMUJFWSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
CID 171251058
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
(S)-(6-methoxynaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239323

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol?
The IUPAC name of 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol (CID 171245554) is 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol is N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol?
The InChIKey is GBJBJQYLANPDNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)21-10-4-1-8(2-5-10)13(18)9-3-6-11(19)12(20)7-9/h1-7,13,19-20H,18H2/t13-/m1/s1.
What are the key properties of 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol?
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol has a molecular weight of 299.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 171245554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).