2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride

C18H22ClF3N2O2 — CID 171245477

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl
InChIInChI=1S/C18H21F3N2O2.ClH/c1-3-23(4-2)13-7-10-15(16(24)11-13)17(22)12-5-8-14(9-6-12)25-18(19,20)21;/h5-11,17,24H,3-4,22H2,1-2H3;1H/t17-;/m1./s1
InChIKeyKBLFICYZYSRMNR-UNTBIKODSA-N
MW390.83 g/mol
LogP4.61
Rot. Bonds6

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride (PubChem CID 171245477) has the molecular formula C18H22ClF3N2O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
PubChem CID171245477
Molecular FormulaC18H22ClF3N2O2
Molecular Weight390.83 g/mol
Exact Mass390.13
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl
InChIInChI=1S/C18H21F3N2O2.ClH/c1-3-23(4-2)13-7-10-15(16(24)11-13)17(22)12-5-8-14(9-6-12)25-18(19,20)21;/h5-11,17,24H,3-4,22H2,1-2H3;1H/t17-;/m1./s1
InChIKeyKBLFICYZYSRMNR-UNTBIKODSA-N
XLogP4.61
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
CID 171245470
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]benzene-1,2-diol
CID 171245554

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride (CID 171245477) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride is CCN(CC)c1ccc([C@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride?
The InChIKey is KBLFICYZYSRMNR-UNTBIKODSA-N. The full InChI is InChI=1S/C18H21F3N2O2.ClH/c1-3-23(4-2)13-7-10-15(16(24)11-13)17(22)12-5-8-14(9-6-12)25-18(19,20)21;/h5-11,17,24H,3-4,22H2,1-2H3;1H/t17-;/m1./s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride has a molecular weight of 390.83 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride is sourced from PubChem (CID 171245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).