(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile

C9H8F2N2O — CID 55273671

IUPAC(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
SMILESN#CC[C@@H](N)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H8F2N2O/c10-5-3-6(11)9(8(14)4-5)7(13)1-2-12/h3-4,7,14H,1,13H2/t7-/m1/s1
InChIKeyCYXAQQFHICWJLW-SSDOTTSWSA-N
MW198.17 g/mol
LogP1.58
Rot. Bonds2

About (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile

(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile (PubChem CID 55273671) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
PubChem CID55273671
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
SMILESN#CC[C@@H](N)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H8F2N2O/c10-5-3-6(11)9(8(14)4-5)7(13)1-2-12/h3-4,7,14H,1,13H2/t7-/m1/s1
InChIKeyCYXAQQFHICWJLW-SSDOTTSWSA-N
XLogP1.58
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
2-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 84768886
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile (CID 55273671) is (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile is N#CC[C@@H](N)c1c(O)cc(F)cc1F.
What is the InChIKey of (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile?
The InChIKey is CYXAQQFHICWJLW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8F2N2O/c10-5-3-6(11)9(8(14)4-5)7(13)1-2-12/h3-4,7,14H,1,13H2/t7-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile?
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile has a molecular weight of 198.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 55273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).