(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid

C10H12F3NO2 — CID 163922780

IUPAC(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
SMILESC/C=C(N)\C(=C/C=C(\C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO2/c1-3-8(14)7(9(15)16)5-4-6(2)10(11,12)13/h3-5H,14H2,1-2H3,(H,15,16)/b6-4+,7-5+,8-3+
InChIKeyRBWMFKGDQBTGRU-GSTPORAJSA-N
MW235.20 g/mol
LogP2.37
Rot. Bonds3

About (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid

(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid (PubChem CID 163922780) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
PubChem CID163922780
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
SMILESC/C=C(N)\C(=C/C=C(\C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3NO2/c1-3-8(14)7(9(15)16)5-4-6(2)10(11,12)13/h3-5H,14H2,1-2H3,(H,15,16)/b6-4+,7-5+,8-3+
InChIKeyRBWMFKGDQBTGRU-GSTPORAJSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.37
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

6-Amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 90326916
(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
CID 118190049
6-Amino-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 118190062
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
7-Amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid
CID 139312079
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
6-Amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 139418715
Methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143307115
(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid
CID 143379307
(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
CID 145186640
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid
CID 166695212

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid (CID 163922780) is (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid is C/C=C(N)\C(=C/C=C(\C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid?
The InChIKey is RBWMFKGDQBTGRU-GSTPORAJSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-3-8(14)7(9(15)16)5-4-6(2)10(11,12)13/h3-5H,14H2,1-2H3,(H,15,16)/b6-4+,7-5+,8-3+.
What are the key properties of (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid?
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid has a molecular weight of 235.20 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 163922780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).