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

C9H13FN2O — CID 130702904

IUPAC(2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol
SMILESC[C@@](N)(CO)c1cccc(F)c1N
InChIInChI=1S/C9H13FN2O/c1-9(12,5-13)6-3-2-4-7(10)8(6)11/h2-4,13H,5,11-12H2,1H3/t9-/m1/s1
InChIKeyBCALGQVYIKXPCT-SECBINFHSA-N
MW184.21 g/mol
LogP0.57
Rot. Bonds2

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

(2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol (PubChem CID 130702904) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol
PubChem CID130702904
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name(2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol
SMILESC[C@@](N)(CO)c1cccc(F)c1N
InChIInChI=1S/C9H13FN2O/c1-9(12,5-13)6-3-2-4-7(10)8(6)11/h2-4,13H,5,11-12H2,1H3/t9-/m1/s1
InChIKeyBCALGQVYIKXPCT-SECBINFHSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol?
The IUPAC name of (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol (CID 130702904) is (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol is C[C@@](N)(CO)c1cccc(F)c1N.
What is the InChIKey of (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol?
The InChIKey is BCALGQVYIKXPCT-SECBINFHSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-9(12,5-13)6-3-2-4-7(10)8(6)11/h2-4,13H,5,11-12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol?
(2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol has a molecular weight of 184.21 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-amino-3-fluorophenyl)propan-1-ol is sourced from PubChem (CID 130702904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).