4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol

C10H13F2NO — CID 130606712

IUPAC4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
SMILESCc1cc([C@H](N)C(F)F)cc(C)c1O
InChIInChI=1S/C10H13F2NO/c1-5-3-7(8(13)10(11)12)4-6(2)9(5)14/h3-4,8,10,14H,13H2,1-2H3/t8-/m0/s1
InChIKeyMPCFXHQNYAJLDD-QMMMGPOBSA-N
MW201.22 g/mol
LogP2.27
Rot. Bonds2

About 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol

4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol (PubChem CID 130606712) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
PubChem CID130606712
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
SMILESCc1cc([C@H](N)C(F)F)cc(C)c1O
InChIInChI=1S/C10H13F2NO/c1-5-3-7(8(13)10(11)12)4-6(2)9(5)14/h3-4,8,10,14H,13H2,1-2H3/t8-/m0/s1
InChIKeyMPCFXHQNYAJLDD-QMMMGPOBSA-N
XLogP2.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
CID 131404150
4-[(1R)-1-amino-3,3-difluoropropyl]-2,6-dimethylphenol
CID 131374162
5-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,3-diol
CID 130642566
(1R)-1-(3,4-dimethylphenyl)-2,2-difluoroethanamine
CID 29069144
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dibromophenol
CID 131086526
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
CID 171241360
4-(1-aminoethyl)-2-(difluoromethyl)-6-methylphenol
CID 84669987
5-(1-amino-2-methylpropyl)benzene-1,2,3-triol
CID 55270365
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol (CID 130606712) is 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol is Cc1cc([C@H](N)C(F)F)cc(C)c1O.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol?
The InChIKey is MPCFXHQNYAJLDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-5-3-7(8(13)10(11)12)4-6(2)9(5)14/h3-4,8,10,14H,13H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol?
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol has a molecular weight of 201.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol is sourced from PubChem (CID 130606712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).