(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol

C7H16FNO2 — CID 176960876

IUPAC(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol
SMILESCC(O)NC[C@H](F)C(C)(C)O
InChIInChI=1S/C7H16FNO2/c1-5(10)9-4-6(8)7(2,3)11/h5-6,9-11H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyTZKSMIVKDZMEMV-GDVGLLTNSA-N
MW165.21 g/mol
LogP0.02
Rot. Bonds4

About (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol

(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol (PubChem CID 176960876) has the molecular formula C7H16FNO2 and a molecular weight of 165.21 g/mol. Its IUPAC name is (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol
PubChem CID176960876
Molecular FormulaC7H16FNO2
Molecular Weight165.21 g/mol
Exact Mass165.12
IUPAC Name(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol
SMILESCC(O)NC[C@H](F)C(C)(C)O
InChIInChI=1S/C7H16FNO2/c1-5(10)9-4-6(8)7(2,3)11/h5-6,9-11H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyTZKSMIVKDZMEMV-GDVGLLTNSA-N
XLogP0.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol?
The IUPAC name of (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol (CID 176960876) is (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol?
The canonical SMILES for (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol is CC(O)NC[C@H](F)C(C)(C)O.
What is the InChIKey of (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol?
The InChIKey is TZKSMIVKDZMEMV-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H16FNO2/c1-5(10)9-4-6(8)7(2,3)11/h5-6,9-11H,4H2,1-3H3/t5?,6-/m0/s1.
What are the key properties of (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol?
(3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol has a molecular weight of 165.21 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-4-(1-hydroxyethylamino)-2-methylbutan-2-ol is sourced from PubChem (CID 176960876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).