2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol

C12H15F2NO — CID 104857586

IUPAC2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol
SMILESOCC(F)(F)CNC/C=C/c1ccccc1
InChIInChI=1S/C12H15F2NO/c13-12(14,10-16)9-15-8-4-7-11-5-2-1-3-6-11/h1-7,15-16H,8-10H2/b7-4+
InChIKeyDEWXSKOEMSQAFE-QPJJXVBHSA-N
MW227.25 g/mol
LogP1.92
Rot. Bonds6

About 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol

2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol (PubChem CID 104857586) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol
PubChem CID104857586
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol
SMILESOCC(F)(F)CNC/C=C/c1ccccc1
InChIInChI=1S/C12H15F2NO/c13-12(14,10-16)9-15-8-4-7-11-5-2-1-3-6-11/h1-7,15-16H,8-10H2/b7-4+
InChIKeyDEWXSKOEMSQAFE-QPJJXVBHSA-N
XLogP1.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.92
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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Related Compounds

2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
2-(furan-2-yl)-1-(3-phenylprop-2-enylamino)propan-2-ol
CID 111468728
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
CID 103527857
2,4-dimethyl-1-(3-phenylprop-2-enylamino)pentan-2-ol
CID 77113961
2-methyl-3-(3-phenylprop-2-enylamino)propan-1-ol
CID 76950990
2-methyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 88779532
2-methyl-N-(3-phenylprop-2-enyl)prop-2-en-1-amine
CID 70585759
2-(3-phenylprop-2-enylamino)propane-1,3-diol
CID 77065033
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
1-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]ethanol
CID 6198651
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol (CID 104857586) is 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol is OCC(F)(F)CNC/C=C/c1ccccc1.
What is the InChIKey of 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol?
The InChIKey is DEWXSKOEMSQAFE-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-12(14,10-16)9-15-8-4-7-11-5-2-1-3-6-11/h1-7,15-16H,8-10H2/b7-4+.
What are the key properties of 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol?
2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol has a molecular weight of 227.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(E)-3-phenylprop-2-enyl]amino]propan-1-ol is sourced from PubChem (CID 104857586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).