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

C9H8F5NO — CID 131473410

IUPAC2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
SMILESN[C@@H](c1ccccc1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F5NO/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16/h1-4,7,16H,15H2/t7-/m0/s1
InChIKeyJEMDJTKSBZZDOL-ZETCQYMHSA-N
MW241.16 g/mol
LogP2.59
Rot. Bonds2

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

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol (PubChem CID 131473410) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
PubChem CID131473410
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
SMILESN[C@@H](c1ccccc1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F5NO/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16/h1-4,7,16H,15H2/t7-/m0/s1
InChIKeyJEMDJTKSBZZDOL-ZETCQYMHSA-N
XLogP2.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
(1S)-2,2,3,3,3-pentafluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171311703
(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
CID 171311558
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
CID 171311406
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
CID 171311559

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol (CID 131473410) is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol is N[C@@H](c1ccccc1O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol?
The InChIKey is JEMDJTKSBZZDOL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16/h1-4,7,16H,15H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol?
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol has a molecular weight of 241.16 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol is sourced from PubChem (CID 131473410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).