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

C12H16ClF2NO2 — CID 171268438

IUPAC(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1cccc(OC(F)F)c1)[C@H](O)C1CC1
InChIInChI=1S/C12H15F2NO2.ClH/c13-12(14)17-9-3-1-2-8(6-9)10(15)11(16)7-4-5-7;/h1-3,6-7,10-12,16H,4-5,15H2;1H/t10-,11+;/m0./s1
InChIKeyQOWBVZWBHCWTHI-VZXYPILPSA-N
MW279.71 g/mol
LogP2.48
Rot. Bonds5

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

(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride (PubChem CID 171268438) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
PubChem CID171268438
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Name(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
SMILESCl.N[C@@H](c1cccc(OC(F)F)c1)[C@H](O)C1CC1
InChIInChI=1S/C12H15F2NO2.ClH/c13-12(14)17-9-3-1-2-8(6-9)10(15)11(16)7-4-5-7;/h1-3,6-7,10-12,16H,4-5,15H2;1H/t10-,11+;/m0./s1
InChIKeyQOWBVZWBHCWTHI-VZXYPILPSA-N
XLogP2.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-amino-1-cyclopentyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171262769
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
(R)-cyclopropyl-[3-(difluoromethoxy)phenyl]methanamine;hydrochloride
CID 171206136
(1S,2R)-2-amino-1-cyclobutyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
CID 171159807
(S)-cyclobutyl-[3-(difluoromethoxy)phenyl]methanamine;hydrochloride
CID 171225709
(1R,2S)-1-amino-1-[3-(difluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171262763
(R)-cyclohexyl-[3-(difluoromethoxy)phenyl]methanamine
CID 171206139
3-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]phenol;hydrochloride
CID 171160686
(R)-[3-(difluoromethoxy)phenyl]-piperidin-4-ylmethanamine;hydrochloride
CID 171314391
(1R,2S)-2-amino-1-cyclohexyl-2-[4-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268471
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
(1R,2S)-2-amino-1-cyclopropyl-2-(3-iodophenyl)ethanol
CID 131188755

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride (CID 171268438) is (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride is Cl.N[C@@H](c1cccc(OC(F)F)c1)[C@H](O)C1CC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is QOWBVZWBHCWTHI-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15F2NO2.ClH/c13-12(14)17-9-3-1-2-8(6-9)10(15)11(16)7-4-5-7;/h1-3,6-7,10-12,16H,4-5,15H2;1H/t10-,11+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 279.71 g/mol, XLogP of 2.48, 5 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-(difluoromethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 171268438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).