4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal

C10H12F3NO — CID 143657549

IUPAC4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
SMILESC=C/C=C(\C=C)NC(CC=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13/h3-5,7,9,14H,1-2,6H2/b8-5+
InChIKeyAKIVXMYWRCPJDD-VMPITWQZSA-N
MW219.21 g/mol
LogP2.35
Rot. Bonds6

About 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal

4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal (PubChem CID 143657549) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
PubChem CID143657549
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal
SMILESC=C/C=C(\C=C)NC(CC=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13/h3-5,7,9,14H,1-2,6H2/b8-5+
InChIKeyAKIVXMYWRCPJDD-VMPITWQZSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The IUPAC name of 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal (CID 143657549) is 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal.
What is the SMILES notation for 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The canonical SMILES for 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal is C=C/C=C(\C=C)NC(CC=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
The InChIKey is AKIVXMYWRCPJDD-VMPITWQZSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-3-5-8(4-2)14-9(6-7-15)10(11,12)13/h3-5,7,9,14H,1-2,6H2/b8-5+.
What are the key properties of 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal?
4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal has a molecular weight of 219.21 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]butanal is sourced from PubChem (CID 143657549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).