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

C12H14ClF4NO2 — CID 171269220

IUPAC(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)[C@H](O)C1CC1
InChIInChI=1S/C12H13F4NO2.ClH/c13-8-5-7(10(17)11(18)6-1-2-6)3-4-9(8)19-12(14,15)16;/h3-6,10-11,18H,1-2,17H2;1H/t10-,11+;/m0./s1
InChIKeyACVYFXCLAGQGDC-VZXYPILPSA-N
MW315.69 g/mol
LogP2.92
Rot. Bonds4

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

(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171269220) has the molecular formula C12H14ClF4NO2 and a molecular weight of 315.69 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
PubChem CID171269220
Molecular FormulaC12H14ClF4NO2
Molecular Weight315.69 g/mol
Exact Mass315.06
IUPAC Name(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)[C@H](O)C1CC1
InChIInChI=1S/C12H13F4NO2.ClH/c13-8-5-7(10(17)11(18)6-1-2-6)3-4-9(8)19-12(14,15)16;/h3-6,10-11,18H,1-2,17H2;1H/t10-,11+;/m0./s1
InChIKeyACVYFXCLAGQGDC-VZXYPILPSA-N
XLogP2.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
4-(dicyclopropylmethyl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 118196153
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171263557
(S)-cyclopentyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171227912
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
(1R,2S)-2-amino-1-cyclobutyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161939
(1R,2S)-2-amino-1-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161937
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride (CID 171269220) is (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)[C@H](O)C1CC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is ACVYFXCLAGQGDC-VZXYPILPSA-N. The full InChI is InChI=1S/C12H13F4NO2.ClH/c13-8-5-7(10(17)11(18)6-1-2-6)3-4-9(8)19-12(14,15)16;/h3-6,10-11,18H,1-2,17H2;1H/t10-,11+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 315.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171269220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).