4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride

C9H11Cl2F2NO2 — CID 171251487

IUPAC4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)C(F)F)cc(Cl)c1O.Cl
InChIInChI=1S/C9H10ClF2NO2.ClH/c1-15-6-3-4(7(13)9(11)12)2-5(10)8(6)14;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m0./s1
InChIKeyXSXAILVOVRYVSW-FJXQXJEOSA-N
MW274.09 g/mol
LogP2.74
Rot. Bonds3

About 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride

4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride (PubChem CID 171251487) has the molecular formula C9H11Cl2F2NO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
PubChem CID171251487
Molecular FormulaC9H11Cl2F2NO2
Molecular Weight274.09 g/mol
Exact Mass273.01
IUPAC Name4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)C(F)F)cc(Cl)c1O.Cl
InChIInChI=1S/C9H10ClF2NO2.ClH/c1-15-6-3-4(7(13)9(11)12)2-5(10)8(6)14;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m0./s1
InChIKeyXSXAILVOVRYVSW-FJXQXJEOSA-N
XLogP2.74
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride with MolForge

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Related Compounds

4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
CID 171215382
4-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-2-chloro-6-methoxyphenol
CID 171311998
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-chloro-6-methoxyphenol
CID 171235009
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride (CID 171251487) is 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride is COc1cc([C@H](N)C(F)F)cc(Cl)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride?
The InChIKey is XSXAILVOVRYVSW-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10ClF2NO2.ClH/c1-15-6-3-4(7(13)9(11)12)2-5(10)8(6)14;/h2-3,7,9,14H,13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride?
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride has a molecular weight of 274.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171251487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).