(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol

C7H13F2NO — CID 169182106

IUPAC(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol
SMILESC=C[C@@H](CO)NCCC(F)F
InChIInChI=1S/C7H13F2NO/c1-2-6(5-11)10-4-3-7(8)9/h2,6-7,10-11H,1,3-5H2/t6-/m0/s1
InChIKeyNHMSKVSFAKFYHD-LURJTMIESA-N
MW165.18 g/mol
LogP0.78
Rot. Bonds6

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

(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol (PubChem CID 169182106) has the molecular formula C7H13F2NO and a molecular weight of 165.18 g/mol. Its IUPAC name is (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol
PubChem CID169182106
Molecular FormulaC7H13F2NO
Molecular Weight165.18 g/mol
Exact Mass165.10
IUPAC Name(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol
SMILESC=C[C@@H](CO)NCCC(F)F
InChIInChI=1S/C7H13F2NO/c1-2-6(5-11)10-4-3-7(8)9/h2,6-7,10-11H,1,3-5H2/t6-/m0/s1
InChIKeyNHMSKVSFAKFYHD-LURJTMIESA-N
XLogP0.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 50.78
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-(3,3-difluoropropylamino)but-3-en-1-ol?
The IUPAC name of (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol (CID 169182106) is (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol.
What is the SMILES notation for (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol?
The canonical SMILES for (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol is C=C[C@@H](CO)NCCC(F)F.
What is the InChIKey of (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol?
The InChIKey is NHMSKVSFAKFYHD-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F2NO/c1-2-6(5-11)10-4-3-7(8)9/h2,6-7,10-11H,1,3-5H2/t6-/m0/s1.
What are the key properties of (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol?
(2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol has a molecular weight of 165.18 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-difluoropropylamino)but-3-en-1-ol is sourced from PubChem (CID 169182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).