4-(1-adamantyl)-2-fluoroaniline

C16H20FN — CID 28940918

IUPAC4-(1-adamantyl)-2-fluoroaniline
SMILESNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C16H20FN/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9,18H2
InChIKeyLAPHPGVRDCRMJN-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.88
Rot. Bonds1

About 4-(1-adamantyl)-2-fluoroaniline

4-(1-adamantyl)-2-fluoroaniline (PubChem CID 28940918) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(1-adamantyl)-2-fluoroaniline
PubChem CID28940918
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name4-(1-adamantyl)-2-fluoroaniline
SMILESNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C16H20FN/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9,18H2
InChIKeyLAPHPGVRDCRMJN-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-fluoroaniline?
The IUPAC name of 4-(1-adamantyl)-2-fluoroaniline (CID 28940918) is 4-(1-adamantyl)-2-fluoroaniline.
What is the SMILES notation for 4-(1-adamantyl)-2-fluoroaniline?
The canonical SMILES for 4-(1-adamantyl)-2-fluoroaniline is Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantyl)-2-fluoroaniline?
The InChIKey is LAPHPGVRDCRMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9,18H2.
What are the key properties of 4-(1-adamantyl)-2-fluoroaniline?
4-(1-adamantyl)-2-fluoroaniline has a molecular weight of 245.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-fluoroaniline is sourced from PubChem (CID 28940918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).