2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

C18H18F3NO3 — CID 67031687

IUPAC2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCCCOc1ccc(-c2ccc(C(C)C(=O)O)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c1-3-8-25-13-5-6-14(15(9-13)18(19,20)21)16-7-4-12(10-22-16)11(2)17(23)24/h4-7,9-11H,3,8H2,1-2H3,(H,23,24)
InChIKeyMYNXNNMZRZHVKM-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.74
Rot. Bonds6

About 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid

2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (PubChem CID 67031687) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
PubChem CID67031687
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
SMILESCCCOc1ccc(-c2ccc(C(C)C(=O)O)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c1-3-8-25-13-5-6-14(15(9-13)18(19,20)21)16-7-4-12(10-22-16)11(2)17(23)24/h4-7,9-11H,3,8H2,1-2H3,(H,23,24)
InChIKeyMYNXNNMZRZHVKM-UHFFFAOYSA-N
XLogP4.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanamide
CID 67058553
2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pentanamide
CID 67058570
N-butyl-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
CID 67058581
tert-butyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67263151
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
CID 50996103
1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
CID 20605028
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
5-butyl-2-(2-fluoro-4-propoxyphenyl)pyridine
CID 19101231
1-[4-propoxy-2-(trifluoromethyl)phenyl]-4-propylpiperazine
CID 20770576

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid (CID 67031687) is 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is CCCOc1ccc(-c2ccc(C(C)C(=O)O)cn2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
The InChIKey is MYNXNNMZRZHVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-3-8-25-13-5-6-14(15(9-13)18(19,20)21)16-7-4-12(10-22-16)11(2)17(23)24/h4-7,9-11H,3,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid?
2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 353.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 67031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).