4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde

C8H14F2N2O — CID 175527942

IUPAC4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde
SMILESCC1CN(CC(F)F)CCN1C=O
InChIInChI=1S/C8H14F2N2O/c1-7-4-11(5-8(9)10)2-3-12(7)6-13/h6-8H,2-5H2,1H3
InChIKeyHQBGBEVQSGNWHT-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.41
Rot. Bonds3

About 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde

4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde (PubChem CID 175527942) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde
PubChem CID175527942
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde
SMILESCC1CN(CC(F)F)CCN1C=O
InChIInChI=1S/C8H14F2N2O/c1-7-4-11(5-8(9)10)2-3-12(7)6-13/h6-8H,2-5H2,1H3
InChIKeyHQBGBEVQSGNWHT-UHFFFAOYSA-N
XLogP0.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde (CID 175527942) is 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde is CC1CN(CC(F)F)CCN1C=O.
What is the InChIKey of 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde?
The InChIKey is HQBGBEVQSGNWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-7-4-11(5-8(9)10)2-3-12(7)6-13/h6-8H,2-5H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde?
4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde has a molecular weight of 192.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 175527942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).