N-(3-fluoro-5-nitrophenyl)adamantan-2-amine

C16H19FN2O2 — CID 107334623

IUPACN-(3-fluoro-5-nitrophenyl)adamantan-2-amine
SMILESO=[N+]([O-])c1cc(F)cc(NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C16H19FN2O2/c17-13-6-14(8-15(7-13)19(20)21)18-16-11-2-9-1-10(4-11)5-12(16)3-9/h6-12,16,18H,1-5H2
InChIKeyIZGDDQWJLRRYGB-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.97
Rot. Bonds3

About N-(3-fluoro-5-nitrophenyl)adamantan-2-amine

N-(3-fluoro-5-nitrophenyl)adamantan-2-amine (PubChem CID 107334623) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is N-(3-fluoro-5-nitrophenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-nitrophenyl)adamantan-2-amine
PubChem CID107334623
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC NameN-(3-fluoro-5-nitrophenyl)adamantan-2-amine
SMILESO=[N+]([O-])c1cc(F)cc(NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C16H19FN2O2/c17-13-6-14(8-15(7-13)19(20)21)18-16-11-2-9-1-10(4-11)5-12(16)3-9/h6-12,16,18H,1-5H2
InChIKeyIZGDDQWJLRRYGB-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-nitrophenyl)adamantan-2-amine?
The IUPAC name of N-(3-fluoro-5-nitrophenyl)adamantan-2-amine (CID 107334623) is N-(3-fluoro-5-nitrophenyl)adamantan-2-amine.
What is the SMILES notation for N-(3-fluoro-5-nitrophenyl)adamantan-2-amine?
The canonical SMILES for N-(3-fluoro-5-nitrophenyl)adamantan-2-amine is O=[N+]([O-])c1cc(F)cc(NC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of N-(3-fluoro-5-nitrophenyl)adamantan-2-amine?
The InChIKey is IZGDDQWJLRRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-13-6-14(8-15(7-13)19(20)21)18-16-11-2-9-1-10(4-11)5-12(16)3-9/h6-12,16,18H,1-5H2.
What are the key properties of N-(3-fluoro-5-nitrophenyl)adamantan-2-amine?
N-(3-fluoro-5-nitrophenyl)adamantan-2-amine has a molecular weight of 290.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-nitrophenyl)adamantan-2-amine is sourced from PubChem (CID 107334623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).