2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride

C10H14ClF2NO — CID 171313260

IUPAC2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)CC(F)F)c(O)c1.Cl
InChIInChI=1S/C10H13F2NO.ClH/c1-6-2-3-7(9(14)4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyRFXNERTYPUCNJG-QRPNPIFTSA-N
MW237.68 g/mol
LogP2.78
Rot. Bonds3

About 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride

2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride (PubChem CID 171313260) has the molecular formula C10H14ClF2NO and a molecular weight of 237.68 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
PubChem CID171313260
Molecular FormulaC10H14ClF2NO
Molecular Weight237.68 g/mol
Exact Mass237.07
IUPAC Name2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)CC(F)F)c(O)c1.Cl
InChIInChI=1S/C10H13F2NO.ClH/c1-6-2-3-7(9(14)4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyRFXNERTYPUCNJG-QRPNPIFTSA-N
XLogP2.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride (CID 171313260) is 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride is Cc1ccc([C@@H](N)CC(F)F)c(O)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride?
The InChIKey is RFXNERTYPUCNJG-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13F2NO.ClH/c1-6-2-3-7(9(14)4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride?
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride has a molecular weight of 237.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171313260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).