(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol

C7H11F4NO — CID 169182459

IUPAC(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol
SMILESC=C(C(F)F)[C@@H](CO)NCC(F)F
InChIInChI=1S/C7H11F4NO/c1-4(7(10)11)5(3-13)12-2-6(8)9/h5-7,12-13H,1-3H2/t5-/m1/s1
InChIKeyGDEGBAYMCXOZBP-RXMQYKEDSA-N
MW201.16 g/mol
LogP1.02
Rot. Bonds6

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

(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol (PubChem CID 169182459) has the molecular formula C7H11F4NO and a molecular weight of 201.16 g/mol. Its IUPAC name is (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol
PubChem CID169182459
Molecular FormulaC7H11F4NO
Molecular Weight201.16 g/mol
Exact Mass201.08
IUPAC Name(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol
SMILESC=C(C(F)F)[C@@H](CO)NCC(F)F
InChIInChI=1S/C7H11F4NO/c1-4(7(10)11)5(3-13)12-2-6(8)9/h5-7,12-13H,1-3H2/t5-/m1/s1
InChIKeyGDEGBAYMCXOZBP-RXMQYKEDSA-N
XLogP1.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 51.02
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-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol?
The IUPAC name of (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol (CID 169182459) is (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol?
The canonical SMILES for (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol is C=C(C(F)F)[C@@H](CO)NCC(F)F.
What is the InChIKey of (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol?
The InChIKey is GDEGBAYMCXOZBP-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11F4NO/c1-4(7(10)11)5(3-13)12-2-6(8)9/h5-7,12-13H,1-3H2/t5-/m1/s1.
What are the key properties of (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol?
(2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol has a molecular weight of 201.16 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluoroethylamino)-3-(difluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 169182459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).