(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid

C12H14FNO2 — CID 103236482

IUPAC(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1cccc(F)c1
InChIInChI=1S/C12H14FNO2/c1-9(5-12(15)16)7-14-8-10-3-2-4-11(13)6-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-5-
InChIKeyGJKHDMBUXBTHAO-UITAMQMPSA-N
MW223.25 g/mol
LogP1.95
Rot. Bonds5

About (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid

(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid (PubChem CID 103236482) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid
PubChem CID103236482
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1cccc(F)c1
InChIInChI=1S/C12H14FNO2/c1-9(5-12(15)16)7-14-8-10-3-2-4-11(13)6-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-5-
InChIKeyGJKHDMBUXBTHAO-UITAMQMPSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.95
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

(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
CID 103236238
2-[(3-fluorophenyl)methylamino]acetaldehyde
CID 115222993
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
(E)-4-[4-(3-fluorophenyl)phenyl]-3-methylbut-2-enoic acid
CID 82544060
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
3-[(3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582738
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
N-(2-chlorophenyl)-2-[(3-fluorophenyl)methylamino]acetamide
CID 28970696
6-amino-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]hexanoic acid
CID 69169193

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid (CID 103236482) is (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNCc1cccc(F)c1.
What is the InChIKey of (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid?
The InChIKey is GJKHDMBUXBTHAO-UITAMQMPSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-9(5-12(15)16)7-14-8-10-3-2-4-11(13)6-10/h2-6,14H,7-8H2,1H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid?
(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103236482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).