3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid

C15H11ClF3NO2 — CID 138546971

IUPAC3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF3NO2/c16-11-3-1-9(2-4-11)12(8-14(21)22)10-5-6-20-13(7-10)15(17,18)19/h1-7,12H,8H2,(H,21,22)
InChIKeyRIGWLZITKBYMPH-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.36
Rot. Bonds4

About 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid

3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid (PubChem CID 138546971) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid
PubChem CID138546971
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF3NO2/c16-11-3-1-9(2-4-11)12(8-14(21)22)10-5-6-20-13(7-10)15(17,18)19/h1-7,12H,8H2,(H,21,22)
InChIKeyRIGWLZITKBYMPH-UHFFFAOYSA-N
XLogP4.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetic acid;hydrochloride
CID 154878754
2-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]acetic acid
CID 146291207
1,5-bis(4-chlorophenyl)-1,5-bis(4-chloro-2-pyridinyl)pentan-3-one
CID 175279063
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82486458
(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethanamine
CID 97053211
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
2-[methyl-[2-(trifluoromethyl)-4-pyridinyl]amino]acetic acid
CID 83841313
4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
CID 170483926
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron
CID 169008945
3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
CID 123277287
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid (CID 138546971) is 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid?
The InChIKey is RIGWLZITKBYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c16-11-3-1-9(2-4-11)12(8-14(21)22)10-5-6-20-13(7-10)15(17,18)19/h1-7,12H,8H2,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid?
3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid has a molecular weight of 329.71 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]propanoic acid is sourced from PubChem (CID 138546971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).