3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

C14H18F3NO2 — CID 64527201

IUPAC3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeySUBJBACPOSAFTB-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.56
Rot. Bonds6

About 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 64527201) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID64527201
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeySUBJBACPOSAFTB-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107105235
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8798590
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
2-(diethylamino)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 79053452
3-[3-(trifluoromethyl)phenyl]hexanamide
CID 112509132
N-ethyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 79481720
3-[ethyl(2-methylpropyl)amino]-3-phenylpropanoic acid
CID 63067218
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 64527201) is 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid is CCN(CC)C(CC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is SUBJBACPOSAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 64527201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).