4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride

C11H16ClF2NO3 — CID 171246598

IUPAC4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@H](N)C(F)(F)CO)ccc1O.Cl
InChIInChI=1S/C11H15F2NO3.ClH/c1-2-17-9-5-7(3-4-8(9)16)10(14)11(12,13)6-15;/h3-5,10,15-16H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyCVDIGUKQUMVHHO-PPHPATTJSA-N
MW283.70 g/mol
LogP1.84
Rot. Bonds5

About 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride (PubChem CID 171246598) has the molecular formula C11H16ClF2NO3 and a molecular weight of 283.70 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride
PubChem CID171246598
Molecular FormulaC11H16ClF2NO3
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@H](N)C(F)(F)CO)ccc1O.Cl
InChIInChI=1S/C11H15F2NO3.ClH/c1-2-17-9-5-7(3-4-8(9)16)10(14)11(12,13)6-15;/h3-5,10,15-16H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyCVDIGUKQUMVHHO-PPHPATTJSA-N
XLogP1.84
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171250430
4-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-ethoxyphenol;hydrochloride
CID 171312194
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-ethoxyphenol;hydrochloride
CID 171200839
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-ethoxyphenol;hydrochloride
CID 171178730
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenol;hydrochloride
CID 171240681
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
(3S)-3-amino-3-(2-ethoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247121
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride (CID 171246598) is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride is CCOc1cc([C@H](N)C(F)(F)CO)ccc1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride?
The InChIKey is CVDIGUKQUMVHHO-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15F2NO3.ClH/c1-2-17-9-5-7(3-4-8(9)16)10(14)11(12,13)6-15;/h3-5,10,15-16H,2,6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride?
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride has a molecular weight of 283.70 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171246598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).