6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol

C9H12F2N2O — CID 131219013

IUPAC6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@H](N)C(F)F
InChIInChI=1S/C9H12F2N2O/c1-4-2-3-5(12)8(14)6(4)7(13)9(10)11/h2-3,7,9,14H,12-13H2,1H3/t7-/m0/s1
InChIKeyZYEYNWVLDUEAAQ-ZETCQYMHSA-N
MW202.20 g/mol
LogP1.55
Rot. Bonds2

About 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol

6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol (PubChem CID 131219013) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol.

Molecular Properties

Compound Name6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
PubChem CID131219013
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@H](N)C(F)F
InChIInChI=1S/C9H12F2N2O/c1-4-2-3-5(12)8(14)6(4)7(13)9(10)11/h2-3,7,9,14H,12-13H2,1H3/t7-/m0/s1
InChIKeyZYEYNWVLDUEAAQ-ZETCQYMHSA-N
XLogP1.55
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol
CID 131008414
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
CID 131008413
6-amino-2-[(1S)-1-aminoprop-2-enyl]-3-methylphenol;hydrochloride
CID 171253567
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
methyl (2R)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetate
CID 171253569
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
6-amino-2-[(R)-amino(thiophen-2-yl)methyl]-3-methylphenol;hydrochloride
CID 171253592
2-(1-amino-2-hydroxypropyl)-3,6-dimethylphenol
CID 130059979
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
2-[(1S,2R)-1-amino-2-hydroxypropyl]-6-fluoro-3-methylphenol
CID 130655554

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol?
The IUPAC name of 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol (CID 131219013) is 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol.
What is the SMILES notation for 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol?
The canonical SMILES for 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol is Cc1ccc(N)c(O)c1[C@H](N)C(F)F.
What is the InChIKey of 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol?
The InChIKey is ZYEYNWVLDUEAAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-4-2-3-5(12)8(14)6(4)7(13)9(10)11/h2-3,7,9,14H,12-13H2,1H3/t7-/m0/s1.
What are the key properties of 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol?
6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol has a molecular weight of 202.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol is sourced from PubChem (CID 131219013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).