(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol

C5H9F2NO — CID 169181526

IUPAC(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol
SMILESC=C(C(F)F)[C@H](N)CO
InChIInChI=1S/C5H9F2NO/c1-3(5(6)7)4(8)2-9/h4-5,9H,1-2,8H2/t4-/m1/s1
InChIKeyLQCIAWVIYUACPH-SCSAIBSYSA-N
MW137.13 g/mol
LogP0.13
Rot. Bonds3

About (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol

(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol (PubChem CID 169181526) has the molecular formula C5H9F2NO and a molecular weight of 137.13 g/mol. Its IUPAC name is (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol
PubChem CID169181526
Molecular FormulaC5H9F2NO
Molecular Weight137.13 g/mol
Exact Mass137.07
IUPAC Name(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol
SMILESC=C(C(F)F)[C@H](N)CO
InChIInChI=1S/C5H9F2NO/c1-3(5(6)7)4(8)2-9/h4-5,9H,1-2,8H2/t4-/m1/s1
InChIKeyLQCIAWVIYUACPH-SCSAIBSYSA-N
XLogP0.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.13
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol?
The IUPAC name of (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol (CID 169181526) is (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol?
The canonical SMILES for (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol is C=C(C(F)F)[C@H](N)CO.
What is the InChIKey of (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol?
The InChIKey is LQCIAWVIYUACPH-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9F2NO/c1-3(5(6)7)4(8)2-9/h4-5,9H,1-2,8H2/t4-/m1/s1.
What are the key properties of (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol?
(2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol has a molecular weight of 137.13 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(difluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 169181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).