2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride

C10H13ClF3NO3 — CID 171229770

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C10H12F3NO3.ClH/c11-10(12,13)17-6-1-2-9(16)7(5-6)8(14)3-4-15;/h1-2,5,8,15-16H,3-4,14H2;1H/t8-;/m0./s1
InChIKeyJBVVMWGFFCJWPQ-QRPNPIFTSA-N
MW287.66 g/mol
LogP2.09
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171229770) has the molecular formula C10H13ClF3NO3 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171229770
Molecular FormulaC10H13ClF3NO3
Molecular Weight287.66 g/mol
Exact Mass287.05
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@@H](CCO)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C10H12F3NO3.ClH/c11-10(12,13)17-6-1-2-9(16)7(5-6)8(14)3-4-15;/h1-2,5,8,15-16H,3-4,14H2;1H/t8-;/m0./s1
InChIKeyJBVVMWGFFCJWPQ-QRPNPIFTSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1R)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233656
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171229770) is 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@@H](CCO)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is JBVVMWGFFCJWPQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12F3NO3.ClH/c11-10(12,13)17-6-1-2-9(16)7(5-6)8(14)3-4-15;/h1-2,5,8,15-16H,3-4,14H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 287.66 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).