3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C14H16F3NO3 — CID 76990586

IUPAC3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1ccc(C=CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-18(2)7-8-21-12-5-3-10(4-6-13(19)20)9-11(12)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyAMKFXENKWKFLAZ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.74
Rot. Bonds6

About 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 76990586) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID76990586
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1ccc(C=CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-18(2)7-8-21-12-5-3-10(4-6-13(19)20)9-11(12)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyAMKFXENKWKFLAZ-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)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

Related Compounds

3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102697
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 76990586) is 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid is CN(C)CCOc1ccc(C=CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is AMKFXENKWKFLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-18(2)7-8-21-12-5-3-10(4-6-13(19)20)9-11(12)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76990586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).