3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid

C13H16F3NO2 — CID 65234264

IUPAC3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCCNC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-3-17-12(2,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,3,8H2,1-2H3,(H,18,19)
InChIKeyFUAUFKKAMLIGIA-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.00
Rot. Bonds5

About 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid

3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 65234264) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID65234264
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCCNC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-3-17-12(2,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,3,8H2,1-2H3,(H,18,19)
InChIKeyFUAUFKKAMLIGIA-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylamino)-3-(4-methylphenyl)butanoic acid
CID 65236813
3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
3-(4-ethoxyphenyl)-3-(ethylamino)butanoic acid
CID 65233871
3-(ethylamino)-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 65233979
3-(ethylamino)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 65234342
3-(ethylamino)-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 65234037
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
3-(4-fluorophenyl)-3-(methylamino)butanoic acid
CID 65236553
2-(ethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 62833542
2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
CID 170564928
methyl 3-(ethylamino)-3-(4-propylphenyl)butanoate
CID 65235254
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid (CID 65234264) is 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid is CCNC(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is FUAUFKKAMLIGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-17-12(2,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 65234264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).