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

C14H18F3NO3 — CID 107105235

IUPAC3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)21-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyCDCRIKAHQCMWRL-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.44
Rot. Bonds7

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

3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 107105235) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID107105235
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)21-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyCDCRIKAHQCMWRL-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 107105235) is 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is CCN(CC)C(CC(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is CDCRIKAHQCMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-18(4-2)12(9-13(19)20)10-6-5-7-11(8-10)21-14(15,16)17/h5-8,12H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 107105235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).