(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid

C6H9F2NO2 — CID 131243038

IUPAC(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-4(6(7)8)9-3-2-5(10)11/h2-4,6,9H,1H3,(H,10,11)/b3-2+
InChIKeyHZDZTEPXGYMCQE-NSCUHMNNSA-N
MW165.14 g/mol
LogP0.83
Rot. Bonds4

About (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid

(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid (PubChem CID 131243038) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid
PubChem CID131243038
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO2/c1-4(6(7)8)9-3-2-5(10)11/h2-4,6,9H,1H3,(H,10,11)/b3-2+
InChIKeyHZDZTEPXGYMCQE-NSCUHMNNSA-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-(Cyclopropylamino)acrylic acid
CID 6278565
3-[(2,2,2-Trifluoroacetyl)amino]prop-2-enoic acid
CID 88099271
(E)-3-(propan-2-ylamino)-2-(trifluoromethyl)prop-2-enoic acid
CID 175374754
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
CID 79895999
(E)-3-(3,3,3-trifluoropropylamino)prop-2-enoic acid
CID 103250356
(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
CID 103260440
(E)-3-(4,4,4-trifluorobutylamino)prop-2-enoic acid
CID 103261927
(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
CID 103262041
(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
CID 105942342
(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
CID 106215297
(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
CID 106294360
(E)-3-(2,2,2-trifluoroethylamino)prop-2-enoic acid
CID 121601814

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid (CID 131243038) is (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid is CC(N/C=C/C(=O)O)C(F)F.
What is the InChIKey of (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid?
The InChIKey is HZDZTEPXGYMCQE-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-4(6(7)8)9-3-2-5(10)11/h2-4,6,9H,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid?
(E)-3-(1,1-difluoropropan-2-ylamino)prop-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 (E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 131243038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).