(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid

C7H8F3NO2 — CID 106215297

IUPAC(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NC1(C(F)(F)F)CC1
InChIInChI=1S/C7H8F3NO2/c8-7(9,10)6(2-3-6)11-4-1-5(12)13/h1,4,11H,2-3H2,(H,12,13)/b4-1+
InChIKeyXSSWGKZSECIVKV-DAFODLJHSA-N
MW195.14 g/mol
LogP1.27
Rot. Bonds3

About (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid

(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid (PubChem CID 106215297) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
PubChem CID106215297
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NC1(C(F)(F)F)CC1
InChIInChI=1S/C7H8F3NO2/c8-7(9,10)6(2-3-6)11-4-1-5(12)13/h1,4,11H,2-3H2,(H,12,13)/b4-1+
InChIKeyXSSWGKZSECIVKV-DAFODLJHSA-N
XLogP1.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid (CID 106215297) is (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid is O=C(O)/C=C/NC1(C(F)(F)F)CC1.
What is the InChIKey of (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid?
The InChIKey is XSSWGKZSECIVKV-DAFODLJHSA-N. The full InChI is InChI=1S/C7H8F3NO2/c8-7(9,10)6(2-3-6)11-4-1-5(12)13/h1,4,11H,2-3H2,(H,12,13)/b4-1+.
What are the key properties of (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid?
(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid has a molecular weight of 195.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid is sourced from PubChem (CID 106215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).