1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine

C16H18ClFN4 — CID 66955078

IUPAC1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C16H18ClFN4/c17-12-9-21-14(16(20)6-4-10(19)5-7-16)8-11(12)13-2-1-3-15(18)22-13/h1-3,8-10H,4-7,19-20H2
InChIKeySTLRAMWNLSBXLO-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.99
Rot. Bonds2

About 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine

1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 66955078) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID66955078
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C16H18ClFN4/c17-12-9-21-14(16(20)6-4-10(19)5-7-16)8-11(12)13-2-1-3-15(18)22-13/h1-3,8-10H,4-7,19-20H2
InChIKeySTLRAMWNLSBXLO-UHFFFAOYSA-N
XLogP2.99
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine (CID 66955078) is 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(N)(c2cc(-c3cccc(F)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is STLRAMWNLSBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4/c17-12-9-21-14(16(20)6-4-10(19)5-7-16)8-11(12)13-2-1-3-15(18)22-13/h1-3,8-10H,4-7,19-20H2.
What are the key properties of 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine?
1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 320.80 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66955078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).