(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol

C12H15F4NO2 — CID 171263562

IUPAC(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
SMILESCCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO2/c1-2-3-9(18)11(17)7-4-5-10(8(13)6-7)19-12(14,15)16/h4-6,9,11,18H,2-3,17H2,1H3/t9-,11+/m0/s1
InChIKeyPHMZZAYBCCENAO-GXSJLCMTSA-N
MW281.25 g/mol
LogP2.89
Rot. Bonds5

About (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol

(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol (PubChem CID 171263562) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
PubChem CID171263562
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
SMILESCCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO2/c1-2-3-9(18)11(17)7-4-5-10(8(13)6-7)19-12(14,15)16/h4-6,9,11,18H,2-3,17H2,1H3/t9-,11+/m0/s1
InChIKeyPHMZZAYBCCENAO-GXSJLCMTSA-N
XLogP2.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171263568
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171263557
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2-fluorophenol
CID 171161401
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171161304
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)pentan-2-ol
CID 171267227

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol (CID 171263562) is (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol is CCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol?
The InChIKey is PHMZZAYBCCENAO-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-2-3-9(18)11(17)7-4-5-10(8(13)6-7)19-12(14,15)16/h4-6,9,11,18H,2-3,17H2,1H3/t9-,11+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol?
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol has a molecular weight of 281.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol is sourced from PubChem (CID 171263562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).