4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde

C12H15FN2O — CID 105479101

IUPAC4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(F)c(CN2CCNCC2)c1
InChIInChI=1S/C12H15FN2O/c13-12-2-1-10(9-16)7-11(12)8-15-5-3-14-4-6-15/h1-2,7,9,14H,3-6,8H2
InChIKeyXFAUOUWFPMFCIC-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.04
Rot. Bonds3

About 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde

4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde (PubChem CID 105479101) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
PubChem CID105479101
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(F)c(CN2CCNCC2)c1
InChIInChI=1S/C12H15FN2O/c13-12-2-1-10(9-16)7-11(12)8-15-5-3-14-4-6-15/h1-2,7,9,14H,3-6,8H2
InChIKeyXFAUOUWFPMFCIC-UHFFFAOYSA-N
XLogP1.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
1-[[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]methyl]piperazine
CID 117389294
2-(piperazin-1-ylmethyl)pyridine-4-carbaldehyde
CID 84778549
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde
CID 105497801
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
1-[(3-bromo-4-fluoro-2-methylphenyl)methyl]piperazine
CID 84814024
5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
CID 117340822
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
1-[[5-chloro-2-(difluoromethyl)phenyl]methyl]piperazine
CID 117406204
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde (CID 105479101) is 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde is O=Cc1ccc(F)c(CN2CCNCC2)c1.
What is the InChIKey of 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde?
The InChIKey is XFAUOUWFPMFCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-12-2-1-10(9-16)7-11(12)8-15-5-3-14-4-6-15/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde?
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde has a molecular weight of 222.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 105479101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).