2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

C19H26F3NO3 — CID 68699310

IUPAC2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C19H26F3NO3/c1-2-23(11-14-5-3-13(4-6-14)9-18(25)26)17-8-7-16(19(20,21)22)10-15(17)12-24/h7-8,10,13-14,24H,2-6,9,11-12H2,1H3,(H,25,26)
InChIKeyWXSYRWHULORJNL-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 68699310) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
PubChem CID68699310
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C19H26F3NO3/c1-2-23(11-14-5-3-13(4-6-14)9-18(25)26)17-8-7-16(19(20,21)22)10-15(17)12-24/h7-8,10,13-14,24H,2-6,9,11-12H2,1H3,(H,25,26)
InChIKeyWXSYRWHULORJNL-UHFFFAOYSA-N
XLogP4.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 68699310) is 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CO.
What is the InChIKey of 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is WXSYRWHULORJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-23(11-14-5-3-13(4-6-14)9-18(25)26)17-8-7-16(19(20,21)22)10-15(17)12-24/h7-8,10,13-14,24H,2-6,9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 373.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68699310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).