5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine

C31H25F6N3O3 — CID 159168944

IUPAC5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
SMILESNc1c(C(c2ccccn2)C(F)(F)F)ccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C20H15F3N2.C11H10F3NO3/c21-20(22,23)18(17-7-3-4-10-25-17)15-9-8-14-13-6-2-1-5-12(13)11-16(14)19(15)24;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h1-10,18H,11,24H2;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyKLLACBAAUXLPSG-UHFFFAOYSA-N
MW601.55 g/mol
LogP7.53
Rot. Bonds6

About 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine

5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine (PubChem CID 159168944) has the molecular formula C31H25F6N3O3 and a molecular weight of 601.55 g/mol. Its IUPAC name is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine.

Molecular Properties

Compound Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
PubChem CID159168944
Molecular FormulaC31H25F6N3O3
Molecular Weight601.55 g/mol
Exact Mass601.18
IUPAC Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine
SMILESNc1c(C(c2ccccn2)C(F)(F)F)ccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C20H15F3N2.C11H10F3NO3/c21-20(22,23)18(17-7-3-4-10-25-17)15-9-8-14-13-6-2-1-5-12(13)11-16(14)19(15)24;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h1-10,18H,11,24H2;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyKLLACBAAUXLPSG-UHFFFAOYSA-N
XLogP7.53
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine?
The IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine (CID 159168944) is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine.
What is the SMILES notation for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine?
The canonical SMILES for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine is Nc1c(C(c2ccccn2)C(F)(F)F)ccc2c1Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.
What is the InChIKey of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine?
The InChIKey is KLLACBAAUXLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2.C11H10F3NO3/c21-20(22,23)18(17-7-3-4-10-25-17)15-9-8-14-13-6-2-1-5-12(13)11-16(14)19(15)24;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h1-10,18H,11,24H2;3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine?
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine has a molecular weight of 601.55 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-9H-fluoren-1-amine is sourced from PubChem (CID 159168944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).