3-(2,2-difluoroethylamino)but-2-enoic acid

C6H9F2NO2 — CID 175390128

IUPAC3-(2,2-difluoroethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)NCC(F)F
InChIInChI=1S/C6H9F2NO2/c1-4(2-6(10)11)9-3-5(7)8/h2,5,9H,3H2,1H3,(H,10,11)
InChIKeyDXSMOCWVOGCDHZ-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.83
Rot. Bonds4

About 3-(2,2-difluoroethylamino)but-2-enoic acid

3-(2,2-difluoroethylamino)but-2-enoic acid (PubChem CID 175390128) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 3-(2,2-difluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylamino)but-2-enoic acid
PubChem CID175390128
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name3-(2,2-difluoroethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)NCC(F)F
InChIInChI=1S/C6H9F2NO2/c1-4(2-6(10)11)9-3-5(7)8/h2,5,9H,3H2,1H3,(H,10,11)
InChIKeyDXSMOCWVOGCDHZ-UHFFFAOYSA-N
XLogP0.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.83
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

3-(Trifluoroacetamido)crotonic acid
CID 134822090
beta-N-methylaminocrotonic acid
CID 19918787
methyl (Z)-3-(ethylamino)-4,4,4-trifluorobut-2-enoate
CID 13626332
(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 87969006
4,4,4-Trifluoro-3-(methylamino)but-2-enoic acid
CID 141069783
3-(Dimethylamino)-4,4-difluorobut-2-enoic acid
CID 150092016
3-[[3,3,3-Trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid
CID 150253742
(Z)-3-(ethylamino)-4,4,4-trifluorobut-2-enoic acid
CID 156298920
3-(Ethylamino)-4,4,4-trifluorobut-2-enoic acid
CID 174680008
(Z)-3-(propan-2-ylamino)but-2-enoic acid
CID 11029947
(Z)-3-(prop-2-enylamino)but-2-enoic acid
CID 21432828
(E)-3-(methylamino)but-2-enoic acid
CID 55286418

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylamino)but-2-enoic acid?
The IUPAC name of 3-(2,2-difluoroethylamino)but-2-enoic acid (CID 175390128) is 3-(2,2-difluoroethylamino)but-2-enoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylamino)but-2-enoic acid?
The canonical SMILES for 3-(2,2-difluoroethylamino)but-2-enoic acid is CC(=CC(=O)O)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylamino)but-2-enoic acid?
The InChIKey is DXSMOCWVOGCDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-4(2-6(10)11)9-3-5(7)8/h2,5,9H,3H2,1H3,(H,10,11).
What are the key properties of 3-(2,2-difluoroethylamino)but-2-enoic acid?
3-(2,2-difluoroethylamino)but-2-enoic acid has a molecular weight of 165.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 175390128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).