3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid

C16H21FN2O2 — CID 77002718

IUPAC3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCN(c2ccc(C=CC(=O)O)cc2F)CC1(C)C
InChIInChI=1S/C16H21FN2O2/c1-16(2)11-19(9-8-18(16)3)14-6-4-12(10-13(14)17)5-7-15(20)21/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyGGNNACYEYNDOPX-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.45
Rot. Bonds3

About 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid

3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77002718) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID77002718
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCN1CCN(c2ccc(C=CC(=O)O)cc2F)CC1(C)C
InChIInChI=1S/C16H21FN2O2/c1-16(2)11-19(9-8-18(16)3)14-6-4-12(10-13(14)17)5-7-15(20)21/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyGGNNACYEYNDOPX-UHFFFAOYSA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80636464
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 165346678
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 62491216
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid (CID 77002718) is 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid is CN1CCN(c2ccc(C=CC(=O)O)cc2F)CC1(C)C.
What is the InChIKey of 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is GGNNACYEYNDOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2)11-19(9-8-18(16)3)14-6-4-12(10-13(14)17)5-7-15(20)21/h4-7,10H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77002718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).