(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride

C11H15ClF3NO — CID 171161591

IUPAC(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C11H14F3NO.ClH/c1-2-3-10(16)11(15)6-4-8(13)9(14)5-7(6)12;/h4-5,10-11,16H,2-3,15H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyHWMLNDMLVSPERU-DHXVBOOMSA-N
MW269.69 g/mol
LogP2.69
Rot. Bonds4

About (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride (PubChem CID 171161591) has the molecular formula C11H15ClF3NO and a molecular weight of 269.69 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
PubChem CID171161591
Molecular FormulaC11H15ClF3NO
Molecular Weight269.69 g/mol
Exact Mass269.08
IUPAC Name(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C11H14F3NO.ClH/c1-2-3-10(16)11(15)6-4-8(13)9(14)5-7(6)12;/h4-5,10-11,16H,2-3,15H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyHWMLNDMLVSPERU-DHXVBOOMSA-N
XLogP2.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171160160
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1R,2S)-1-amino-1-(2,5-difluorophenyl)pentan-2-ol
CID 171160289
(1S,2R)-1-amino-1-(2,5-difluorophenyl)pentan-2-ol
CID 171161723
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
2-[(1R,2S)-1-amino-2-hydroxypentyl]-6-fluorophenol;hydrochloride
CID 171260986
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 131118070
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 130641514
(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
(1R,2S)-1-amino-1-(4-bromo-2,6-difluorophenyl)pentan-2-ol
CID 171263004
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride (CID 171161591) is (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cc(F)c(F)cc1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride?
The InChIKey is HWMLNDMLVSPERU-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H14F3NO.ClH/c1-2-3-10(16)11(15)6-4-8(13)9(14)5-7(6)12;/h4-5,10-11,16H,2-3,15H2,1H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride has a molecular weight of 269.69 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171161591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).