2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride

C10H11ClF5NO — CID 171312254

IUPAC2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c1.Cl
InChIInChI=1S/C10H10F5NO.ClH/c1-5-2-3-7(17)6(4-5)8(16)9(11,12)10(13,14)15;/h2-4,8,17H,16H2,1H3;1H/t8-;/m1./s1
InChIKeyWKHACISFWAZCPD-DDWIOCJRSA-N
MW291.65 g/mol
LogP3.32
Rot. Bonds2

About 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride (PubChem CID 171312254) has the molecular formula C10H11ClF5NO and a molecular weight of 291.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
PubChem CID171312254
Molecular FormulaC10H11ClF5NO
Molecular Weight291.65 g/mol
Exact Mass291.04
IUPAC Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c1.Cl
InChIInChI=1S/C10H10F5NO.ClH/c1-5-2-3-7(17)6(4-5)8(16)9(11,12)10(13,14)15;/h2-4,8,17H,16H2,1H3;1H/t8-;/m1./s1
InChIKeyWKHACISFWAZCPD-DDWIOCJRSA-N
XLogP3.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 53.32
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-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-fluorophenol;hydrochloride
CID 171311406
(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 171311524
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598
4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride (CID 171312254) is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride is Cc1ccc(O)c([C@@H](N)C(F)(F)C(F)(F)F)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride?
The InChIKey is WKHACISFWAZCPD-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H10F5NO.ClH/c1-5-2-3-7(17)6(4-5)8(16)9(11,12)10(13,14)15;/h2-4,8,17H,16H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride?
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride has a molecular weight of 291.65 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride is sourced from PubChem (CID 171312254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).