(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol

C9H13FN2O — CID 131123791

IUPAC(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
SMILESC[C@H](O)[C@@H](N)c1cccc(N)c1F
InChIInChI=1S/C9H13FN2O/c1-5(13)9(12)6-3-2-4-7(11)8(6)10/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1
InChIKeyCVAKMCNDUGLGKB-SSDLBLMSSA-N
MW184.21 g/mol
LogP0.79
Rot. Bonds2

About (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol

(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol (PubChem CID 131123791) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
PubChem CID131123791
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
SMILESC[C@H](O)[C@@H](N)c1cccc(N)c1F
InChIInChI=1S/C9H13FN2O/c1-5(13)9(12)6-3-2-4-7(11)8(6)10/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1
InChIKeyCVAKMCNDUGLGKB-SSDLBLMSSA-N
XLogP0.79
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-(2,3-difluorophenyl)propan-2-ol
CID 55273515
(1S)-1-amino-1-(2-fluoro-3-methylphenyl)propan-2-ol
CID 131081645
1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55273473
(1S,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55271368
(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol
CID 55294728
(1R,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol;hydrochloride
CID 171262633
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
1-amino-1-(2-amino-3-fluorophenyl)propan-2-ol
CID 55293130
(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
(1S,2R)-1-amino-1-[2-(difluoromethyl)phenyl]propan-2-ol
CID 130613465
(2R)-2-amino-2-(3-amino-2-fluorophenyl)ethanol
CID 130642368

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol (CID 131123791) is (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol is C[C@H](O)[C@@H](N)c1cccc(N)c1F.
What is the InChIKey of (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol?
The InChIKey is CVAKMCNDUGLGKB-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-5(13)9(12)6-3-2-4-7(11)8(6)10/h2-5,9,13H,11-12H2,1H3/t5-,9+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol?
(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol has a molecular weight of 184.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol is sourced from PubChem (CID 131123791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).