4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid

C14H16F3NO3 — CID 103339526

IUPAC4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESC=CCN(CCOC)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-6-18(7-8-21-2)12-5-4-10(13(19)20)9-11(12)14(15,16)17/h3-5,9H,1,6-8H2,2H3,(H,19,20)
InChIKeyZDICWGQHFKPKIP-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.04
Rot. Bonds7

About 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid

4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 103339526) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
PubChem CID103339526
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESC=CCN(CCOC)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-3-6-18(7-8-21-2)12-5-4-10(13(19)20)9-11(12)14(15,16)17/h3-5,9H,1,6-8H2,2H3,(H,19,20)
InChIKeyZDICWGQHFKPKIP-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Dimethylamino)benzoic acid
CID 12092
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
Roxadimate
CID 42865
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
Ethyl 4-(diethylamino)benzoate
CID 82517
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
Methyl 4-(diethylamino)benzoate
CID 5086469
2-Hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
CID 86278257
2-(Dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate
CID 57392175
4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)amino]benzoic acid
CID 20549376

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid (CID 103339526) is 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid is C=CCN(CCOC)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is ZDICWGQHFKPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-3-6-18(7-8-21-2)12-5-4-10(13(19)20)9-11(12)14(15,16)17/h3-5,9H,1,6-8H2,2H3,(H,19,20).
What are the key properties of 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid?
4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 103339526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).