2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

C19H26F3NO3 — CID 69186240

IUPAC2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCc1c(C(F)(F)F)ccc(NCC2CCC(CC(=O)O)CC2)c1CO
InChIInChI=1S/C19H26F3NO3/c1-2-14-15(11-24)17(8-7-16(14)19(20,21)22)23-10-13-5-3-12(4-6-13)9-18(25)26/h7-8,12-13,23-24H,2-6,9-11H2,1H3,(H,25,26)
InChIKeyRCQLQLPTHVJZNG-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.45
Rot. Bonds7

About 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 69186240) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
PubChem CID69186240
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCc1c(C(F)(F)F)ccc(NCC2CCC(CC(=O)O)CC2)c1CO
InChIInChI=1S/C19H26F3NO3/c1-2-14-15(11-24)17(8-7-16(14)19(20,21)22)23-10-13-5-3-12(4-6-13)9-18(25)26/h7-8,12-13,23-24H,2-6,9-11H2,1H3,(H,25,26)
InChIKeyRCQLQLPTHVJZNG-UHFFFAOYSA-N
XLogP4.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 69186240) is 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCc1c(C(F)(F)F)ccc(NCC2CCC(CC(=O)O)CC2)c1CO.
What is the InChIKey of 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is RCQLQLPTHVJZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-14-15(11-24)17(8-7-16(14)19(20,21)22)23-10-13-5-3-12(4-6-13)9-18(25)26/h7-8,12-13,23-24H,2-6,9-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 373.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 69186240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).