3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine

C16H21FN2 — CID 60875173

IUPAC3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H21FN2/c17-13-4-14(18)6-15(5-13)19-16-7-10-1-11(8-16)3-12(2-10)9-16/h4-6,10-12,19H,1-3,7-9,18H2
InChIKeyQPWNGUZZWUDETK-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.79
Rot. Bonds2

About 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine

3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine (PubChem CID 60875173) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine
PubChem CID60875173
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H21FN2/c17-13-4-14(18)6-15(5-13)19-16-7-10-1-11(8-16)3-12(2-10)9-16/h4-6,10-12,19H,1-3,7-9,18H2
InChIKeyQPWNGUZZWUDETK-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine (CID 60875173) is 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine?
The InChIKey is QPWNGUZZWUDETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c17-13-4-14(18)6-15(5-13)19-16-7-10-1-11(8-16)3-12(2-10)9-16/h4-6,10-12,19H,1-3,7-9,18H2.
What are the key properties of 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine?
3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine has a molecular weight of 260.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-adamantyl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 60875173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).