3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde

C14H19FN2O — CID 114067125

IUPAC3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2c(F)cccc2C=O)CC1(C)C
InChIInChI=1S/C14H19FN2O/c1-14(2)10-17(8-7-16(14)3)13-11(9-18)5-4-6-12(13)15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyUSKVXDFKCQWOOV-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.17
Rot. Bonds2

About 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde

3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde (PubChem CID 114067125) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
PubChem CID114067125
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2c(F)cccc2C=O)CC1(C)C
InChIInChI=1S/C14H19FN2O/c1-14(2)10-17(8-7-16(14)3)13-11(9-18)5-4-6-12(13)15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyUSKVXDFKCQWOOV-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-diethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 114067148
3-fluoro-2-piperazin-1-ylbenzaldehyde
CID 26188733
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55217146
2-fluoro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 79519529
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 81286661
2,3-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 107935740
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139
[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde (CID 114067125) is 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde is CN1CCN(c2c(F)cccc2C=O)CC1(C)C.
What is the InChIKey of 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The InChIKey is USKVXDFKCQWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2)10-17(8-7-16(14)3)13-11(9-18)5-4-6-12(13)15/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde has a molecular weight of 250.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 114067125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).