3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

C14H18FNO2 — CID 54974534

IUPAC3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H18FNO2/c1-10(2)16(3)9-12-6-4-11(8-13(12)15)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyMKBRFROWRRHSCF-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.76
Rot. Bonds5

About 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54974534) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54974534
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)Cc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H18FNO2/c1-10(2)16(3)9-12-6-4-11(8-13(12)15)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)
InChIKeyMKBRFROWRRHSCF-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-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 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 54974534) is 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)N(C)Cc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is MKBRFROWRRHSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(2)16(3)9-12-6-4-11(8-13(12)15)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).