2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid

C17H14F3NO4 — CID 27837

IUPAC2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F3NO4/c1-10-5-6-14(25-9-15(22)23)13(7-10)16(24)21-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23)
InChIKeyBCXKZRMOKIQIRN-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid

2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid (PubChem CID 27837) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid
PubChem CID27837
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H14F3NO4/c1-10-5-6-14(25-9-15(22)23)13(7-10)16(24)21-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23)
InChIKeyBCXKZRMOKIQIRN-UHFFFAOYSA-N
XLogP3.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid (CID 27837) is 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is BCXKZRMOKIQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-10-5-6-14(25-9-15(22)23)13(7-10)16(24)21-12-4-2-3-11(8-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid?
2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 353.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 27837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).