4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol

C11H15F2NO3 — CID 171312856

IUPAC4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N)CC(F)F)cc(OC)c1O
InChIInChI=1S/C11H15F2NO3/c1-16-8-3-6(7(14)5-10(12)13)4-9(17-2)11(8)15/h3-4,7,10,15H,5,14H2,1-2H3/t7-/m0/s1
InChIKeyBHFWWQGOFMOBTJ-ZETCQYMHSA-N
MW247.24 g/mol
LogP2.06
Rot. Bonds5

About 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol

4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol (PubChem CID 171312856) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
PubChem CID171312856
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N)CC(F)F)cc(OC)c1O
InChIInChI=1S/C11H15F2NO3/c1-16-8-3-6(7(14)5-10(12)13)4-9(17-2)11(8)15/h3-4,7,10,15H,5,14H2,1-2H3/t7-/m0/s1
InChIKeyBHFWWQGOFMOBTJ-ZETCQYMHSA-N
XLogP2.06
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
4-[(1R)-1-amino-3,3-difluoropropyl]-2,6-dimethylphenol
CID 131374162
4-[(1R)-1,4-diaminobutyl]-2,6-dimethoxyphenol
CID 171199771
4-[(1R)-1-amino-3,3-difluoropropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171313994
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
4-[(1S)-1-aminohexyl]-2,6-dimethoxyphenol
CID 171219313
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol (CID 171312856) is 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol is COc1cc([C@@H](N)CC(F)F)cc(OC)c1O.
What is the InChIKey of 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol?
The InChIKey is BHFWWQGOFMOBTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-16-8-3-6(7(14)5-10(12)13)4-9(17-2)11(8)15/h3-4,7,10,15H,5,14H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol?
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol has a molecular weight of 247.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).