3-[(1S)-1-amino-2,2-difluoroethyl]phenol

C8H9F2NO — CID 130987764

IUPAC3-[(1S)-1-amino-2,2-difluoroethyl]phenol
SMILESN[C@@H](c1cccc(O)c1)C(F)F
InChIInChI=1S/C8H9F2NO/c9-8(10)7(11)5-2-1-3-6(12)4-5/h1-4,7-8,12H,11H2/t7-/m0/s1
InChIKeyZOWRJNPBMXGYKG-ZETCQYMHSA-N
MW173.16 g/mol
LogP1.66
Rot. Bonds2

About 3-[(1S)-1-amino-2,2-difluoroethyl]phenol

3-[(1S)-1-amino-2,2-difluoroethyl]phenol (PubChem CID 130987764) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-difluoroethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-difluoroethyl]phenol
PubChem CID130987764
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name3-[(1S)-1-amino-2,2-difluoroethyl]phenol
SMILESN[C@@H](c1cccc(O)c1)C(F)F
InChIInChI=1S/C8H9F2NO/c9-8(10)7(11)5-2-1-3-6(12)4-5/h1-4,7-8,12H,11H2/t7-/m0/s1
InChIKeyZOWRJNPBMXGYKG-ZETCQYMHSA-N
XLogP1.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-amino-2,2-difluoroethyl]phenol;hydrochloride
CID 171238999
3-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130820529
3-(1-amino-2-fluoroethyl)phenol
CID 83815443
5-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,3-diol
CID 130642566
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
1-(3-bromophenyl)-2,2-difluoroethanamine
CID 84699210
(1S)-2,2-difluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171245936
3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998
3-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]phenol;hydrochloride
CID 171160686
4-[(1R)-1-amino-2,2-difluoroethyl]phenol
CID 130707257
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-difluoroethyl]phenol?
The IUPAC name of 3-[(1S)-1-amino-2,2-difluoroethyl]phenol (CID 130987764) is 3-[(1S)-1-amino-2,2-difluoroethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-difluoroethyl]phenol?
The canonical SMILES for 3-[(1S)-1-amino-2,2-difluoroethyl]phenol is N[C@@H](c1cccc(O)c1)C(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2,2-difluoroethyl]phenol?
The InChIKey is ZOWRJNPBMXGYKG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9F2NO/c9-8(10)7(11)5-2-1-3-6(12)4-5/h1-4,7-8,12H,11H2/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-difluoroethyl]phenol?
3-[(1S)-1-amino-2,2-difluoroethyl]phenol has a molecular weight of 173.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-difluoroethyl]phenol is sourced from PubChem (CID 130987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).