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

C13H17FN2O — CID 105497801

IUPAC4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde
SMILESCC(c1cc(C=O)ccc1F)N1CCNCC1
InChIInChI=1S/C13H17FN2O/c1-10(16-6-4-15-5-7-16)12-8-11(9-17)2-3-13(12)14/h2-3,8-10,15H,4-7H2,1H3
InChIKeyBRZCTIFQBZHQRN-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.60
Rot. Bonds3

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

4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde (PubChem CID 105497801) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde
PubChem CID105497801
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde
SMILESCC(c1cc(C=O)ccc1F)N1CCNCC1
InChIInChI=1S/C13H17FN2O/c1-10(16-6-4-15-5-7-16)12-8-11(9-17)2-3-13(12)14/h2-3,8-10,15H,4-7H2,1H3
InChIKeyBRZCTIFQBZHQRN-UHFFFAOYSA-N
XLogP1.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.60
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-(1-piperazin-1-ylethyl)benzaldehyde
CID 105473045
1-[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171166365
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 3818846
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171297795
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
1-[(1R)-1-(2-chloro-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171169904
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde (CID 105497801) is 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde is CC(c1cc(C=O)ccc1F)N1CCNCC1.
What is the InChIKey of 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde?
The InChIKey is BRZCTIFQBZHQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(16-6-4-15-5-7-16)12-8-11(9-17)2-3-13(12)14/h2-3,8-10,15H,4-7H2,1H3.
What are the key properties of 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde?
4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde has a molecular weight of 236.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-piperazin-1-ylethyl)benzaldehyde is sourced from PubChem (CID 105497801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).