3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol

C6H10ClF2NO — CID 106176441

IUPAC3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC/C=C/Cl
InChIInChI=1S/C6H10ClF2NO/c7-2-1-3-10-4-6(8,9)5-11/h1-2,10-11H,3-5H2/b2-1+
InChIKeyIWAOZMKXILJIQH-OWOJBTEDSA-N
MW185.60 g/mol
LogP0.96
Rot. Bonds5

About 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol

3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol (PubChem CID 106176441) has the molecular formula C6H10ClF2NO and a molecular weight of 185.60 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol
PubChem CID106176441
Molecular FormulaC6H10ClF2NO
Molecular Weight185.60 g/mol
Exact Mass185.04
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC/C=C/Cl
InChIInChI=1S/C6H10ClF2NO/c7-2-1-3-10-4-6(8,9)5-11/h1-2,10-11H,3-5H2/b2-1+
InChIKeyIWAOZMKXILJIQH-OWOJBTEDSA-N
XLogP0.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.60
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol (CID 106176441) is 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNC/C=C/Cl.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is IWAOZMKXILJIQH-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H10ClF2NO/c7-2-1-3-10-4-6(8,9)5-11/h1-2,10-11H,3-5H2/b2-1+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol?
3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 185.60 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enyl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106176441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).