3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid

C14H18FNO2 — CID 54974438

IUPAC3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(CC)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C14H18FNO2/c1-3-16(4-2)10-11-5-7-13(15)12(9-11)6-8-14(17)18/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyRSJKHDZZIBDONC-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.77
Rot. Bonds6

About 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid

3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 54974438) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID54974438
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid
SMILESCCN(CC)Cc1ccc(F)c(C=CC(=O)O)c1
InChIInChI=1S/C14H18FNO2/c1-3-16(4-2)10-11-5-7-13(15)12(9-11)6-8-14(17)18/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyRSJKHDZZIBDONC-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581
Ammonium, benzyltriethyl-, acetate
CID 52126
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
(2E)-3-(Dibenzylcarbamoyl)prop-2-enoic acid
CID 713354
Phenethylamine, N-(4-(p-fluorophenyl)-4-phenyl-3-butenyl)-N-methyl-, maleate (1:1)
CID 6444435
1-Benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 1515312
(E)-4-[methyl(naphthalen-1-ylmethyl)amino]but-2-enoic acid
CID 44274510
(E)-3-(4-Fluoro-benzylcarbamoyl)-acrylic acid
CID 711811
3-{[3-(4-Fluoro-benzyl)-benzyl]-methyl-carbamoyl}-2-hydroxy-acrylic acid
CID 54689281
3-[tert-Butyl-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689304
3-[(4-Fluoro-benzyl)-isopropyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689306

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid (CID 54974438) is 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid is CCN(CC)Cc1ccc(F)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is RSJKHDZZIBDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-3-16(4-2)10-11-5-7-13(15)12(9-11)6-8-14(17)18/h5-9H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid?
3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 54974438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).