2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine

C12H12ClF3N2O — CID 158483028

IUPAC2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine
SMILESCOCCNc1cc(Cl)nc2c1C(C(F)(F)F)=CC2
InChIInChI=1S/C12H12ClF3N2O/c1-19-5-4-17-9-6-10(13)18-8-3-2-7(11(8)9)12(14,15)16/h2,6H,3-5H2,1H3,(H,17,18)
InChIKeyHHTIBVWGGZQEDR-UHFFFAOYSA-N
MW292.69 g/mol
LogP3.30
Rot. Bonds4

About 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine

2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine (PubChem CID 158483028) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine
PubChem CID158483028
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine
SMILESCOCCNc1cc(Cl)nc2c1C(C(F)(F)F)=CC2
InChIInChI=1S/C12H12ClF3N2O/c1-19-5-4-17-9-6-10(13)18-8-3-2-7(11(8)9)12(14,15)16/h2,6H,3-5H2,1H3,(H,17,18)
InChIKeyHHTIBVWGGZQEDR-UHFFFAOYSA-N
XLogP3.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine (CID 158483028) is 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine is COCCNc1cc(Cl)nc2c1C(C(F)(F)F)=CC2.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine?
The InChIKey is HHTIBVWGGZQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c1-19-5-4-17-9-6-10(13)18-8-3-2-7(11(8)9)12(14,15)16/h2,6H,3-5H2,1H3,(H,17,18).
What are the key properties of 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine?
2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine has a molecular weight of 292.69 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine is sourced from PubChem (CID 158483028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).