(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid

C13H16FNO2 — CID 67216006

IUPAC(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid
SMILESCCC/C(=C(/C)C(=O)O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H16FNO2/c1-3-4-10(8(2)13(16)17)9-5-6-11(14)12(15)7-9/h5-7H,3-4,15H2,1-2H3,(H,16,17)/b10-8+
InChIKeyOTJZPOIGJPCWQZ-CSKARUKUSA-N
MW237.27 g/mol
LogP3.07
Rot. Bonds4

About (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid

(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid (PubChem CID 67216006) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid
PubChem CID67216006
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid
SMILESCCC/C(=C(/C)C(=O)O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H16FNO2/c1-3-4-10(8(2)13(16)17)9-5-6-11(14)12(15)7-9/h5-7H,3-4,15H2,1-2H3,(H,16,17)/b10-8+
InChIKeyOTJZPOIGJPCWQZ-CSKARUKUSA-N
XLogP3.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid (CID 67216006) is (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid is CCC/C(=C(/C)C(=O)O)c1ccc(F)c(N)c1.
What is the InChIKey of (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid?
The InChIKey is OTJZPOIGJPCWQZ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-4-10(8(2)13(16)17)9-5-6-11(14)12(15)7-9/h5-7H,3-4,15H2,1-2H3,(H,16,17)/b10-8+.
What are the key properties of (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid?
(E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-fluorophenyl)-2-methylhex-2-enoic acid is sourced from PubChem (CID 67216006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).