4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde

C12H19FN2O — CID 143585656

IUPAC4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde
SMILESC/C=C\C=C(/CF)CN1CCN(C=O)CC1
InChIInChI=1S/C12H19FN2O/c1-2-3-4-12(9-13)10-14-5-7-15(11-16)8-6-14/h2-4,11H,5-10H2,1H3/b3-2-,12-4+
InChIKeyPWCMEZNDPRDNDI-UMCGIRHUSA-N
MW226.29 g/mol
LogP1.23
Rot. Bonds5

About 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde

4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde (PubChem CID 143585656) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde
PubChem CID143585656
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde
SMILESC/C=C\C=C(/CF)CN1CCN(C=O)CC1
InChIInChI=1S/C12H19FN2O/c1-2-3-4-12(9-13)10-14-5-7-15(11-16)8-6-14/h2-4,11H,5-10H2,1H3/b3-2-,12-4+
InChIKeyPWCMEZNDPRDNDI-UMCGIRHUSA-N
XLogP1.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
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-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde (CID 143585656) is 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde is C/C=C\C=C(/CF)CN1CCN(C=O)CC1.
What is the InChIKey of 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde?
The InChIKey is PWCMEZNDPRDNDI-UMCGIRHUSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-2-3-4-12(9-13)10-14-5-7-15(11-16)8-6-14/h2-4,11H,5-10H2,1H3/b3-2-,12-4+.
What are the key properties of 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde?
4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde has a molecular weight of 226.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).