(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid

C7H8F3NO2 — CID 88939113

IUPAC(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\CN)C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-4(7(8,9)10)2-5(3-11)6(12)13/h2H,1,3,11H2,(H,12,13)/b5-2+
InChIKeyUQQDCSJEEXBAEP-GORDUTHDSA-N
MW195.14 g/mol
LogP1.07
Rot. Bonds3

About (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid

(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid (PubChem CID 88939113) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid
PubChem CID88939113
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Name(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\CN)C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3NO2/c1-4(7(8,9)10)2-5(3-11)6(12)13/h2H,1,3,11H2,(H,12,13)/b5-2+
InChIKeyUQQDCSJEEXBAEP-GORDUTHDSA-N
XLogP1.07
TPSA63.32 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 ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-4-(1-amino-2,2,2-trifluoroethyl)hepta-2,4,6-trienoic acid
CID 90346761
5-Amino-2-(difluoromethyl)pent-2-enoic acid
CID 91287657
(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid
CID 142929655
(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
CID 168890599
(Z)-5-amino-2-(2,2,2-trifluoroethylidene)pent-3-enoic acid
CID 173548193
(2E,5Z)-7-amino-4-(2,2,2-trifluoroethylidene)hepta-2,5-dienoic acid
CID 173548194
Prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
CID 174699092
(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid
CID 129017871
2-(Aminomethyl)hex-2-enoic acid
CID 149616801
(Z)-2-(aminomethyl)-4-methylpent-2-enoic acid
CID 163555232
2-(Aminomethyl)hexa-2,5-dienoic acid
CID 173099736

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid (CID 88939113) is (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid is C=C(/C=C(\CN)C(=O)O)C(F)(F)F.
What is the InChIKey of (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The InChIKey is UQQDCSJEEXBAEP-GORDUTHDSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-4(7(8,9)10)2-5(3-11)6(12)13/h2H,1,3,11H2,(H,12,13)/b5-2+.
What are the key properties of (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid?
(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid has a molecular weight of 195.14 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid is sourced from PubChem (CID 88939113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).