(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol

C13H17F4NO — CID 171268942

IUPAC(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-3-7(2)12(19)11(18)8-4-9(13(15,16)17)6-10(14)5-8/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyZURRFIAQQOSFCC-FRJORHAFSA-N
MW279.28 g/mol
LogP3.25
Rot. Bonds4

About (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol

(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol (PubChem CID 171268942) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
PubChem CID171268942
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-3-7(2)12(19)11(18)8-4-9(13(15,16)17)6-10(14)5-8/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyZURRFIAQQOSFCC-FRJORHAFSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol (CID 171268942) is (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol is CCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The InChIKey is ZURRFIAQQOSFCC-FRJORHAFSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-3-7(2)12(19)11(18)8-4-9(13(15,16)17)6-10(14)5-8/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol has a molecular weight of 279.28 g/mol, XLogP of 3.25, 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-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol is sourced from PubChem (CID 171268942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).