(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol

C10H11BrF4N2O — CID 90373032

IUPAC(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol
SMILESC[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cnc1F
InChIInChI=1S/C10H11BrF4N2O/c1-9(16,3-7(18)10(13,14)15)6-2-5(11)4-17-8(6)12/h2,4,7,18H,3,16H2,1H3/t7-,9-/m0/s1
InChIKeyAUQZEFXSABDBFK-CBAPKCEASA-N
MW331.11 g/mol
LogP2.47
Rot. Bonds3

About (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol

(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol (PubChem CID 90373032) has the molecular formula C10H11BrF4N2O and a molecular weight of 331.11 g/mol. Its IUPAC name is (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol
PubChem CID90373032
Molecular FormulaC10H11BrF4N2O
Molecular Weight331.11 g/mol
Exact Mass330.00
IUPAC Name(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol
SMILESC[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cnc1F
InChIInChI=1S/C10H11BrF4N2O/c1-9(16,3-7(18)10(13,14)15)6-2-5(11)4-17-8(6)12/h2,4,7,18H,3,16H2,1H3/t7-,9-/m0/s1
InChIKeyAUQZEFXSABDBFK-CBAPKCEASA-N
XLogP2.47
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol?
The IUPAC name of (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol (CID 90373032) is (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol.
What is the SMILES notation for (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol?
The canonical SMILES for (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol is C[C@](N)(C[C@H](O)C(F)(F)F)c1cc(Br)cnc1F.
What is the InChIKey of (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol?
The InChIKey is AUQZEFXSABDBFK-CBAPKCEASA-N. The full InChI is InChI=1S/C10H11BrF4N2O/c1-9(16,3-7(18)10(13,14)15)6-2-5(11)4-17-8(6)12/h2,4,7,18H,3,16H2,1H3/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol?
(2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol has a molecular weight of 331.11 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-4-(5-bromo-2-fluoro-3-pyridinyl)-1,1,1-trifluoropentan-2-ol is sourced from PubChem (CID 90373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).