6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride

C15H16ClF3N2O2 — CID 171256940

IUPAC6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
SMILESCc1ccc(N)c(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H15F3N2O2.ClH/c1-8-2-7-11(19)14(21)12(8)13(20)9-3-5-10(6-4-9)22-15(16,17)18;/h2-7,13,21H,19-20H2,1H3;1H/t13-;/m1./s1
InChIKeyRVPZJCMKZJQPHX-BTQNPOSSSA-N
MW348.75 g/mol
LogP3.65
Rot. Bonds3

About 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride

6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride (PubChem CID 171256940) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
PubChem CID171256940
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
SMILESCc1ccc(N)c(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H15F3N2O2.ClH/c1-8-2-7-11(19)14(21)12(8)13(20)9-3-5-10(6-4-9)22-15(16,17)18;/h2-7,13,21H,19-20H2,1H3;1H/t13-;/m1./s1
InChIKeyRVPZJCMKZJQPHX-BTQNPOSSSA-N
XLogP3.65
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256311
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
CID 171251792
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride?
The IUPAC name of 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride (CID 171256940) is 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride.
What is the SMILES notation for 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride?
The canonical SMILES for 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride is Cc1ccc(N)c(O)c1[C@H](N)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride?
The InChIKey is RVPZJCMKZJQPHX-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H15F3N2O2.ClH/c1-8-2-7-11(19)14(21)12(8)13(20)9-3-5-10(6-4-9)22-15(16,17)18;/h2-7,13,21H,19-20H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride?
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride has a molecular weight of 348.75 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride is sourced from PubChem (CID 171256940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).