2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride

C16H18ClF2NO3 — CID 171244462

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OCc2ccccc2)cc1O)C(F)(F)CO
InChIInChI=1S/C16H17F2NO3.ClH/c17-16(18,10-20)15(19)13-7-6-12(8-14(13)21)22-9-11-4-2-1-3-5-11;/h1-8,15,20-21H,9-10,19H2;1H/t15-;/m1./s1
InChIKeyWECWRESSTAQFHA-XFULWGLBSA-N
MW345.77 g/mol
LogP3.02
Rot. Bonds6

About 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride (PubChem CID 171244462) has the molecular formula C16H18ClF2NO3 and a molecular weight of 345.77 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
PubChem CID171244462
Molecular FormulaC16H18ClF2NO3
Molecular Weight345.77 g/mol
Exact Mass345.09
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OCc2ccccc2)cc1O)C(F)(F)CO
InChIInChI=1S/C16H17F2NO3.ClH/c17-16(18,10-20)15(19)13-7-6-12(8-14(13)21)22-9-11-4-2-1-3-5-11;/h1-8,15,20-21H,9-10,19H2;1H/t15-;/m1./s1
InChIKeyWECWRESSTAQFHA-XFULWGLBSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
2-[(1R)-1-amino-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214501
2-[(1R)-1-amino-3-fluoropropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214474
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
2-[(1R)-1-amino-4-hydroxybutyl]-5-phenylmethoxyphenol
CID 171214502
2-[(1R)-1-aminoprop-2-enyl]-5-phenylmethoxyphenol
CID 171214455
1-(2-hydroxy-4-phenylmethoxyphenyl)propane-1,2,3-triol
CID 170819017
2-[(R)-amino(cyclohexyl)methyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214482
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
2-phenyl-5-phenylmethoxyphenol
CID 123808909

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride (CID 171244462) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride is Cl.N[C@H](c1ccc(OCc2ccccc2)cc1O)C(F)(F)CO.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride?
The InChIKey is WECWRESSTAQFHA-XFULWGLBSA-N. The full InChI is InChI=1S/C16H17F2NO3.ClH/c17-16(18,10-20)15(19)13-7-6-12(8-14(13)21)22-9-11-4-2-1-3-5-11;/h1-8,15,20-21H,9-10,19H2;1H/t15-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride has a molecular weight of 345.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride is sourced from PubChem (CID 171244462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).