4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol

C10H13F2NO — CID 130682561

IUPAC4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N)C(F)F
InChIInChI=1S/C10H13F2NO/c1-5-3-7(14)4-6(2)8(5)9(13)10(11)12/h3-4,9-10,14H,13H2,1-2H3/t9-/m0/s1
InChIKeyXMZQJOVPKVWNSX-VIFPVBQESA-N
MW201.22 g/mol
LogP2.27
Rot. Bonds2

About 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol

4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol (PubChem CID 130682561) 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]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
PubChem CID130682561
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N)C(F)F
InChIInChI=1S/C10H13F2NO/c1-5-3-7(14)4-6(2)8(5)9(13)10(11)12/h3-4,9-10,14H,13H2,1-2H3/t9-/m0/s1
InChIKeyXMZQJOVPKVWNSX-VIFPVBQESA-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)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
4-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3,5-dimethylphenol
CID 171266603
(2S)-2-amino-2-(4-hydroxy-2,6-dimethylphenyl)acetic acid
CID 14550068
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106883395
5-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,3-diol
CID 130642566
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
(1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 11289465
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
CID 131219013

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol (CID 130682561) is 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1[C@H](N)C(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol?
The InChIKey is XMZQJOVPKVWNSX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2NO/c1-5-3-7(14)4-6(2)8(5)9(13)10(11)12/h3-4,9-10,14H,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol?
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-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]-3,5-dimethylphenol is sourced from PubChem (CID 130682561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).