4-(1-adamantyloxy)-3-fluoroaniline

C16H20FNO — CID 12510277

IUPAC4-(1-adamantyloxy)-3-fluoroaniline
SMILESNc1ccc(OC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C16H20FNO/c17-14-6-13(18)1-2-15(14)19-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9,18H2
InChIKeyMKLNKBSXRUHJSE-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.76
Rot. Bonds2

About 4-(1-adamantyloxy)-3-fluoroaniline

4-(1-adamantyloxy)-3-fluoroaniline (PubChem CID 12510277) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-(1-adamantyloxy)-3-fluoroaniline.

Molecular Properties

Compound Name4-(1-adamantyloxy)-3-fluoroaniline
PubChem CID12510277
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name4-(1-adamantyloxy)-3-fluoroaniline
SMILESNc1ccc(OC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C16H20FNO/c17-14-6-13(18)1-2-15(14)19-16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12H,3-5,7-9,18H2
InChIKeyMKLNKBSXRUHJSE-UHFFFAOYSA-N
XLogP3.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Phenylphenoxy)aniline
CID 902705
4,4'-(1,1'-Biphenyl-4,4'-diyldioxy)dianiline
CID 632695
2,2-Bis[4-(4-aminophenoxy)phenyl]adamantane
CID 399966
4-(2-Cyclohexylethoxy)aniline
CID 15943048
4-(4-Cyclohexylphenoxy)aniline
CID 116794
4-(Cyclohexylmethoxy)aniline
CID 15681651
U 41792
CID 64390
Bicyclo(2,2,2)octyloxyaniline
CID 6453380
4-(1-Adamantyloxy)aniline
CID 7289477
4-(1-Adamantyloxy)-2-fluoroaniline
CID 12510278
4-(2-Methyl-2-adamantyloxy)aniline
CID 12510285
4-(1-Adamantyloxy)-2-(methylthiomethyl)-aniline
CID 12510286

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyloxy)-3-fluoroaniline?
The IUPAC name of 4-(1-adamantyloxy)-3-fluoroaniline (CID 12510277) is 4-(1-adamantyloxy)-3-fluoroaniline.
What is the SMILES notation for 4-(1-adamantyloxy)-3-fluoroaniline?
The canonical SMILES for 4-(1-adamantyloxy)-3-fluoroaniline is Nc1ccc(OC23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of 4-(1-adamantyloxy)-3-fluoroaniline?
The InChIKey is MKLNKBSXRUHJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c17-14-6-13(18)1-2-15(14)19-16-7-10-3-11(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-adamantyloxy)-3-fluoroaniline?
4-(1-adamantyloxy)-3-fluoroaniline has a molecular weight of 261.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyloxy)-3-fluoroaniline is sourced from PubChem (CID 12510277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).