3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid

C14H18FNO3 — CID 67567650

IUPAC3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
SMILESCN(C)CCCOc1ccc(C=C(F)C(=O)O)cc1
InChIInChI=1S/C14H18FNO3/c1-16(2)8-3-9-19-12-6-4-11(5-7-12)10-13(15)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLETDOLRTKJIRQX-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.41
Rot. Bonds7

About 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid

3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid (PubChem CID 67567650) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
PubChem CID67567650
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
SMILESCN(C)CCCOc1ccc(C=C(F)C(=O)O)cc1
InChIInChI=1S/C14H18FNO3/c1-16(2)8-3-9-19-12-6-4-11(5-7-12)10-13(15)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLETDOLRTKJIRQX-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726253
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
CID 158129131
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
CID 110177371
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-enamide
CID 170798811
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid (CID 67567650) is 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid is CN(C)CCCOc1ccc(C=C(F)C(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid?
The InChIKey is LETDOLRTKJIRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(2)8-3-9-19-12-6-4-11(5-7-12)10-13(15)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid?
3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 67567650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).