2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

C30H33F3N2O4 — CID 158887719

IUPAC2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESCCC(CC)(CO)c1ccc2c(c1N)Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C19H23NO.C11H10F3NO3/c1-3-19(4-2,12-21)17-10-9-15-14-8-6-5-7-13(14)11-16(15)18(17)20;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h5-10,21H,3-4,11-12,20H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyJDVMJLGTWAMIMW-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.49
Rot. Bonds8

About 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (PubChem CID 158887719) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
PubChem CID158887719
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESCCC(CC)(CO)c1ccc2c(c1N)Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1
InChIInChI=1S/C19H23NO.C11H10F3NO3/c1-3-19(4-2,12-21)17-10-9-15-14-8-6-5-7-13(14)11-16(15)18(17)20;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h5-10,21H,3-4,11-12,20H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyJDVMJLGTWAMIMW-UHFFFAOYSA-N
XLogP6.49
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.49
H-Bond Donors ≤ 53
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 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (CID 158887719) is 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is CCC(CC)(CO)c1ccc2c(c1N)Cc1ccccc1-2.O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.
What is the InChIKey of 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The InChIKey is JDVMJLGTWAMIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C11H10F3NO3/c1-3-19(4-2,12-21)17-10-9-15-14-8-6-5-7-13(14)11-16(15)18(17)20;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h5-10,21H,3-4,11-12,20H2,1-2H3;3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of 6.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-9H-fluoren-2-yl)-2-ethylbutan-1-ol;5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 158887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).