(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid

C7H10F3NO2 — CID 105942342

IUPAC(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
SMILESCC(CC(F)(F)F)N/C=C/C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(4-7(8,9)10)11-3-2-6(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyILJMIKVHSLFVND-NSCUHMNNSA-N
MW197.15 g/mol
LogP2.50
Rot. Bonds4

About (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid

(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid (PubChem CID 105942342) has the molecular formula C7H10F3NO2 and a molecular weight of 197.15 g/mol. Its IUPAC name is (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
PubChem CID105942342
Molecular FormulaC7H10F3NO2
Molecular Weight197.15 g/mol
Exact Mass197.07
IUPAC Name(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
SMILESCC(CC(F)(F)F)N/C=C/C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(4-7(8,9)10)11-3-2-6(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyILJMIKVHSLFVND-NSCUHMNNSA-N
XLogP2.50
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(E)-3-(butan-2-ylamino)-2-(trifluoromethyl)prop-2-enoic acid
CID 175299002
(E)-3-(propan-2-ylamino)-2-(trifluoromethyl)prop-2-enoic acid
CID 175374754
(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
methyl (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoate
CID 105942233
(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
(E)-3-(2-fluoroethylamino)prop-2-enoic acid
CID 130504682

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid (CID 105942342) is (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid is CC(CC(F)(F)F)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid?
The InChIKey is ILJMIKVHSLFVND-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-5(4-7(8,9)10)11-3-2-6(12)13/h2-3,5,11H,4H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid?
(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid has a molecular weight of 197.15 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 105942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).