N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine

C13H13ClF3N3 — CID 163410456

IUPACN-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine
SMILESCCCCNc1nc(Cl)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C13H13ClF3N3/c1-2-3-4-18-12-11-8(6-10(14)20-12)5-9(7-19-11)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,20)
InChIKeyAAABGWSWXLNGQR-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.51
Rot. Bonds4

About N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine

N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine (PubChem CID 163410456) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine
PubChem CID163410456
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC NameN-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine
SMILESCCCCNc1nc(Cl)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C13H13ClF3N3/c1-2-3-4-18-12-11-8(6-10(14)20-12)5-9(7-19-11)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,20)
InChIKeyAAABGWSWXLNGQR-UHFFFAOYSA-N
XLogP4.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.51
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 N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine?
The IUPAC name of N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine (CID 163410456) is N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine.
What is the SMILES notation for N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine?
The canonical SMILES for N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine is CCCCNc1nc(Cl)cc2cc(C(F)(F)F)cnc12.
What is the InChIKey of N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine?
The InChIKey is AAABGWSWXLNGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-2-3-4-18-12-11-8(6-10(14)20-12)5-9(7-19-11)13(15,16)17/h5-7H,2-4H2,1H3,(H,18,20).
What are the key properties of N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine?
N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine has a molecular weight of 303.72 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-3-(trifluoromethyl)-1,7-naphthyridin-8-amine is sourced from PubChem (CID 163410456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).