2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride

C12H11ClF3NO2S — CID 171210148

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H10F3NO2S.ClH/c13-12(14,15)18-7-3-4-9(17)8(6-7)11(16)10-2-1-5-19-10;/h1-6,11,17H,16H2;1H/t11-;/m0./s1
InChIKeyBKTZNBNFLGMUOT-MERQFXBCSA-N
MW325.74 g/mol
LogP3.82
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171210148) has the molecular formula C12H11ClF3NO2S and a molecular weight of 325.74 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171210148
Molecular FormulaC12H11ClF3NO2S
Molecular Weight325.74 g/mol
Exact Mass325.02
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H10F3NO2S.ClH/c13-12(14,15)18-7-3-4-9(17)8(6-7)11(16)10-2-1-5-19-10;/h1-6,11,17H,16H2;1H/t11-;/m0./s1
InChIKeyBKTZNBNFLGMUOT-MERQFXBCSA-N
XLogP3.82
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 53.82
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

thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 55132689
2-[(R)-amino(thiophen-2-yl)methyl]-4-chlorophenol;hydrochloride
CID 171217144
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
2-[(R)-amino(thiophen-2-yl)methyl]-5-methoxyphenol;hydrochloride
CID 171220205
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171210148) is 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@H](c1cccs1)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is BKTZNBNFLGMUOT-MERQFXBCSA-N. The full InChI is InChI=1S/C12H10F3NO2S.ClH/c13-12(14,15)18-7-3-4-9(17)8(6-7)11(16)10-2-1-5-19-10;/h1-6,11,17H,16H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 325.74 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171210148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).