6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

C12H14ClF3N2O — CID 58127318

IUPAC6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Cl)nc1NCC1CCOCC1
InChIInChI=1S/C12H14ClF3N2O/c13-10-2-1-9(12(14,15)16)11(18-10)17-7-8-3-5-19-6-4-8/h1-2,8H,3-7H2,(H,17,18)
InChIKeyHHRVUQBCDZQPNH-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.59
Rot. Bonds3

About 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 58127318) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID58127318
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(Cl)nc1NCC1CCOCC1
InChIInChI=1S/C12H14ClF3N2O/c13-10-2-1-9(12(14,15)16)11(18-10)17-7-8-3-5-19-6-4-8/h1-2,8H,3-7H2,(H,17,18)
InChIKeyHHRVUQBCDZQPNH-UHFFFAOYSA-N
XLogP3.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine (CID 58127318) is 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(Cl)nc1NCC1CCOCC1.
What is the InChIKey of 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is HHRVUQBCDZQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c13-10-2-1-9(12(14,15)16)11(18-10)17-7-8-3-5-19-6-4-8/h1-2,8H,3-7H2,(H,17,18).
What are the key properties of 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine?
6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 294.70 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 58127318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).