2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride

C9H8ClF6NO — CID 171311406

IUPAC2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)ccc1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-4-1-2-6(17)5(3-4)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1
InChIKeyPLTBGNTVPPENMD-FJXQXJEOSA-N
MW295.61 g/mol
LogP3.15
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride (PubChem CID 171311406) has the molecular formula C9H8ClF6NO and a molecular weight of 295.61 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
PubChem CID171311406
Molecular FormulaC9H8ClF6NO
Molecular Weight295.61 g/mol
Exact Mass295.02
IUPAC Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)ccc1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F6NO.ClH/c10-4-1-2-6(17)5(3-4)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1
InChIKeyPLTBGNTVPPENMD-FJXQXJEOSA-N
XLogP3.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 53.15
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'}

Analyze 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
(1S)-1-(2-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311553
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311632
(1R)-1-(2-bromo-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312209
(1S)-1-(2-chloro-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311611
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(1R)-2,2,3,3,3-pentafluoro-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 171312588
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride (CID 171311406) is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride is Cl.N[C@@H](c1cc(F)ccc1O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride?
The InChIKey is PLTBGNTVPPENMD-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7F6NO.ClH/c10-4-1-2-6(17)5(3-4)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride?
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride has a molecular weight of 295.61 g/mol, XLogP of 3.15, 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]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171311406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).