(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid

C17H11F4NO3 — CID 67122703

IUPAC(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-4-3-11(7-14(12)18)17(19,20)21/h2-7,9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDVEZYXONCGOUMF-VIFPVBQESA-N
MW353.27 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid

(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid (PubChem CID 67122703) has the molecular formula C17H11F4NO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
PubChem CID67122703
Molecular FormulaC17H11F4NO3
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-4-3-11(7-14(12)18)17(19,20)21/h2-7,9H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDVEZYXONCGOUMF-VIFPVBQESA-N
XLogP4.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
methyl 2-[[1-[4-[5-cyano-2-(methoxymethoxy)phenyl]-3-fluorophenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanoate
CID 166677415
2-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-hydroxyphenoxy]propanoic acid
CID 23036982
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid (CID 67122703) is (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The InChIKey is DVEZYXONCGOUMF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-4-3-11(7-14(12)18)17(19,20)21/h2-7,9H,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid has a molecular weight of 353.27 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 67122703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).