1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C14H18F3NO2 — CID 64748729

IUPAC1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCC1CCC(n2cc(C(=O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3NO2/c1-2-9-3-5-10(6-4-9)18-7-11(13(19)20)12(8-18)14(15,16)17/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyZHYCFPBRRUBFEN-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.35
Rot. Bonds3

About 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 64748729) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID64748729
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCC1CCC(n2cc(C(=O)O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3NO2/c1-2-9-3-5-10(6-4-9)18-7-11(13(19)20)12(8-18)14(15,16)17/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyZHYCFPBRRUBFEN-UHFFFAOYSA-N
XLogP4.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 64748729) is 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CCC1CCC(n2cc(C(=O)O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is ZHYCFPBRRUBFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-9-3-5-10(6-4-9)18-7-11(13(19)20)12(8-18)14(15,16)17/h7-10H,2-6H2,1H3,(H,19,20).
What are the key properties of 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 64748729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).