2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid

C10H14F3NO2 — CID 80996437

IUPAC2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CCN(CC=C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-3-5-14(6-4-2)7-8(9(15)16)10(11,12)13/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeyNZPVEHJXHDQYLN-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.92
Rot. Bonds7

About 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996437) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996437
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CCN(CC=C)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-3-5-14(6-4-2)7-8(9(15)16)10(11,12)13/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeyNZPVEHJXHDQYLN-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2,2-trifluoro-N-(prop-2-en-1-yl)acetamido]propanoic acid
CID 82325834
2-Methyl-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325889
3,3,3-Trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid
CID 103230616
3-(2,5-Dihydro-1H-pyrrol-1-yl)-2,2-difluoropropanoic acid
CID 130600745
2,2-Difluoro-3-[(prop-2-en-1-yl)(propan-2-yl)amino]propanoic acid
CID 165462084
3-[Ethyl(2-methylprop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165462205
2,2-Difluoro-3-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]propanoic acid
CID 165462206
2,2-Difluoro-3-[(2-hydroxyethyl)(prop-2-en-1-yl)amino]propanoic acid
CID 165462207
3-[(But-3-en-1-yl)(methyl)amino]-2,2-difluoropropanoic acid
CID 165462208
3-[Cyclopropyl(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165466456
2,2-Difluoro-3-[methyl(prop-2-en-1-yl)amino]propanoic acid
CID 165466714
3-[Ethyl(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165466715

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 80996437) is 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid is C=CCN(CC=C)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is NZPVEHJXHDQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-3-5-14(6-4-2)7-8(9(15)16)10(11,12)13/h3-4,8H,1-2,5-7H2,(H,15,16).
What are the key properties of 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 237.22 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).