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

C13H18ClF4NO2 — CID 171263557

IUPAC(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C13H17F4NO2.ClH/c1-12(2,3)11(19)10(18)7-4-5-9(8(14)6-7)20-13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyHYFDBNIFXWLRBC-NDXYWBNTSA-N
MW331.74 g/mol
LogP3.55
Rot. Bonds3

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

(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171263557) has the molecular formula C13H18ClF4NO2 and a molecular weight of 331.74 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171263557
Molecular FormulaC13H18ClF4NO2
Molecular Weight331.74 g/mol
Exact Mass331.10
IUPAC Name(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C13H17F4NO2.ClH/c1-12(2,3)11(19)10(18)7-4-5-9(8(14)6-7)20-13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyHYFDBNIFXWLRBC-NDXYWBNTSA-N
XLogP3.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride with MolForge

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Related Compounds

(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171269220
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171263568
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (CID 171263557) is (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride is CC(C)(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is HYFDBNIFXWLRBC-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H17F4NO2.ClH/c1-12(2,3)11(19)10(18)7-4-5-9(8(14)6-7)20-13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 331.74 g/mol, XLogP of 3.55, 3 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]-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171263557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).