(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid

C12H14FNO2 — CID 116956277

IUPAC(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FNO2/c1-8-7-9(3-4-10(8)13)11(14-2)5-6-12(15)16/h3-7,11,14H,1-2H3,(H,15,16)/b6-5+
InChIKeyAGYGVNGGBLOLIO-AATRIKPKSA-N
MW223.25 g/mol
LogP2.04
Rot. Bonds4

About (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956277) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956277
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FNO2/c1-8-7-9(3-4-10(8)13)11(14-2)5-6-12(15)16/h3-7,11,14H,1-2H3,(H,15,16)/b6-5+
InChIKeyAGYGVNGGBLOLIO-AATRIKPKSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
CID 116956358
1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
CID 116939268
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
1-(4-fluoro-3-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79189960
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
1-(4-fluoro-3-methylphenyl)-1-(furan-3-yl)-N-methylmethanamine
CID 63949186
methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
CID 116960466
1-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 55027117
1-(4-fluoro-3-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 62394130
1-(4-fluoro-3-methylphenyl)-N-methylpropan-1-amine
CID 60929376

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956277) is (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1ccc(F)c(C)c1.
What is the InChIKey of (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is AGYGVNGGBLOLIO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8-7-9(3-4-10(8)13)11(14-2)5-6-12(15)16/h3-7,11,14H,1-2H3,(H,15,16)/b6-5+.
What are the key properties of (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).