2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

C17H13F3O4 — CID 68718515

IUPAC2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
SMILESC[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGOSSQWXBWXTINY-JTQLQIEISA-N
MW338.28 g/mol
LogP4.32
Rot. Bonds4

About 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid (PubChem CID 68718515) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
PubChem CID68718515
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
SMILESC[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)/t10-/m0/s1
InChIKeyGOSSQWXBWXTINY-JTQLQIEISA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
1-[2-(trifluoromethyl)phenyl]ethyl 4-(dimethylamino)-3-methylbenzoate
CID 130428029
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-aminopropanoate
CID 139473117
2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
CID 531208
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 141368661
2-[(1R)-1-(3-methoxyphenyl)ethoxy]carbonylbenzoic acid
CID 146474488
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid?
The IUPAC name of 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid (CID 68718515) is 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid is C[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid?
The InChIKey is GOSSQWXBWXTINY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid?
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid has a molecular weight of 338.28 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid is sourced from PubChem (CID 68718515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).