4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine

C12H17BrFN3 — CID 145414448

IUPAC4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(F)cnc2Br)CC1
InChIInChI=1S/C12H17BrFN3/c1-15-9-2-4-10(5-3-9)17-11-6-8(14)7-16-12(11)13/h6-7,9-10,15,17H,2-5H2,1H3
InChIKeyCHBCUKSAPVCZTH-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.93
Rot. Bonds3

About 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine

4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 145414448) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID145414448
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(F)cnc2Br)CC1
InChIInChI=1S/C12H17BrFN3/c1-15-9-2-4-10(5-3-9)17-11-6-8(14)7-16-12(11)13/h6-7,9-10,15,17H,2-5H2,1H3
InChIKeyCHBCUKSAPVCZTH-UHFFFAOYSA-N
XLogP2.93
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.93
H-Bond Donors ≤ 52
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 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine (CID 145414448) is 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2cc(F)cnc2Br)CC1.
What is the InChIKey of 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is CHBCUKSAPVCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-15-9-2-4-10(5-3-9)17-11-6-8(14)7-16-12(11)13/h6-7,9-10,15,17H,2-5H2,1H3.
What are the key properties of 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 302.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-5-fluoro-3-pyridinyl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 145414448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).