5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride

C14H13ClF3NO3 — CID 171239519

IUPAC5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H12F3NO3.ClH/c15-14(16,17)21-12-3-1-8(2-4-12)13(18)9-5-10(19)7-11(20)6-9;/h1-7,13,19-20H,18H2;1H/t13-;/m0./s1
InChIKeyHXKMXMISTAABOP-ZOWNYOTGSA-N
MW335.71 g/mol
LogP3.47
Rot. Bonds3

About 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride

5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride (PubChem CID 171239519) has the molecular formula C14H13ClF3NO3 and a molecular weight of 335.71 g/mol. Its IUPAC name is 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
PubChem CID171239519
Molecular FormulaC14H13ClF3NO3
Molecular Weight335.71 g/mol
Exact Mass335.05
IUPAC Name5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H12F3NO3.ClH/c15-14(16,17)21-12-3-1-8(2-4-12)13(18)9-5-10(19)7-11(20)6-9;/h1-7,13,19-20H,18H2;1H/t13-;/m0./s1
InChIKeyHXKMXMISTAABOP-ZOWNYOTGSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
(3-fluoro-5-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 105016494
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride (CID 171239519) is 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride?
The InChIKey is HXKMXMISTAABOP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H12F3NO3.ClH/c15-14(16,17)21-12-3-1-8(2-4-12)13(18)9-5-10(19)7-11(20)6-9;/h1-7,13,19-20H,18H2;1H/t13-;/m0./s1.
What are the key properties of 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride?
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride has a molecular weight of 335.71 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171239519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).