2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride

C9H11ClF3NO2 — CID 171161014

IUPAC2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
SMILESCl.N[C@H](c1ccccc1O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2.ClH/c10-9(11,12)8(15)7(13)5-3-1-2-4-6(5)14;/h1-4,7-8,14-15H,13H2;1H/t7-,8-;/m1./s1
InChIKeyVCOBSCGYZJRCPD-SCLLHFNJSA-N
MW257.64 g/mol
LogP1.74
Rot. Bonds2

About 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride

2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride (PubChem CID 171161014) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
PubChem CID171161014
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
SMILESCl.N[C@H](c1ccccc1O)[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2.ClH/c10-9(11,12)8(15)7(13)5-3-1-2-4-6(5)14;/h1-4,7-8,14-15H,13H2;1H/t7-,8-;/m1./s1
InChIKeyVCOBSCGYZJRCPD-SCLLHFNJSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
CID 171264627
(2S,3S)-3-amino-3-(2,3-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171161694
(2S,3S)-3-amino-1,1,1-trifluoro-3-(3-fluoro-2-methylphenyl)propan-2-ol;hydrochloride
CID 171267758
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
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-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride?
The IUPAC name of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride (CID 171161014) is 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride?
The canonical SMILES for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride is Cl.N[C@H](c1ccccc1O)[C@@H](O)C(F)(F)F.
What is the InChIKey of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride?
The InChIKey is VCOBSCGYZJRCPD-SCLLHFNJSA-N. The full InChI is InChI=1S/C9H10F3NO2.ClH/c10-9(11,12)8(15)7(13)5-3-1-2-4-6(5)14;/h1-4,7-8,14-15H,13H2;1H/t7-,8-;/m1./s1.
What are the key properties of 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride?
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride has a molecular weight of 257.64 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride is sourced from PubChem (CID 171161014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).