9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine

C17H14BrClF3N3 — CID 59375530

IUPAC9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine
SMILESCC(C)[C@@H](Nc1nc2ccnc(Cl)c2c2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C17H14BrClF3N3/c1-8(2)14(17(20,21)22)25-16-10-4-3-9(18)7-11(10)13-12(24-16)5-6-23-15(13)19/h3-8,14H,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyRGKSBMKLVLFXPD-CQSZACIVSA-N
MW432.67 g/mol
LogP6.20
Rot. Bonds3

About 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine

9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine (PubChem CID 59375530) has the molecular formula C17H14BrClF3N3 and a molecular weight of 432.67 g/mol. Its IUPAC name is 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine.

Molecular Properties

Compound Name9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine
PubChem CID59375530
Molecular FormulaC17H14BrClF3N3
Molecular Weight432.67 g/mol
Exact Mass431.00
IUPAC Name9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine
SMILESCC(C)[C@@H](Nc1nc2ccnc(Cl)c2c2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C17H14BrClF3N3/c1-8(2)14(17(20,21)22)25-16-10-4-3-9(18)7-11(10)13-12(24-16)5-6-23-15(13)19/h3-8,14H,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyRGKSBMKLVLFXPD-CQSZACIVSA-N
XLogP6.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine?
The IUPAC name of 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine (CID 59375530) is 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine.
What is the SMILES notation for 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine?
The canonical SMILES for 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine is CC(C)[C@@H](Nc1nc2ccnc(Cl)c2c2cc(Br)ccc12)C(F)(F)F.
What is the InChIKey of 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine?
The InChIKey is RGKSBMKLVLFXPD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14BrClF3N3/c1-8(2)14(17(20,21)22)25-16-10-4-3-9(18)7-11(10)13-12(24-16)5-6-23-15(13)19/h3-8,14H,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine?
9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine has a molecular weight of 432.67 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-chloro-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]benzo[c][1,6]naphthyridin-6-amine is sourced from PubChem (CID 59375530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).