2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid

C7H11F2NO2 — CID 163461413

IUPAC2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-5(6(11)12)3-10-4-7(2,8)9/h10H,1,3-4H2,2H3,(H,11,12)
InChIKeyBOWXLDJNVFZVOA-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.87
Rot. Bonds5

About 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid

2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid (PubChem CID 163461413) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
PubChem CID163461413
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(F)F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-5(6(11)12)3-10-4-7(2,8)9/h10H,1,3-4H2,2H3,(H,11,12)
InChIKeyBOWXLDJNVFZVOA-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoropropylamino)propan-2-one
CID 143630072
2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103260235
2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]prop-2-enoic acid
CID 106190806
2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
CID 56997696
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
CID 103245953
3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
2-[[(1-methylcyclopentyl)methylamino]methyl]prop-2-enoic acid
CID 103250801
2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
CID 103256228
2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
CID 107853969
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
CID 103245619
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid (CID 163461413) is 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid is C=C(CNCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid?
The InChIKey is BOWXLDJNVFZVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-5(6(11)12)3-10-4-7(2,8)9/h10H,1,3-4H2,2H3,(H,11,12).
What are the key properties of 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid?
2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 163461413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).