1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine

C15H21FN2 — CID 43115413

IUPAC1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine
SMILESCC(Nc1ccc(F)cc1N)C1CC2CCC1C2
InChIInChI=1S/C15H21FN2/c1-9(13-7-10-2-3-11(13)6-10)18-15-5-4-12(16)8-14(15)17/h4-5,8-11,13,18H,2-3,6-7,17H2,1H3
InChIKeyNKHMFKHBXSFAHQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.64
Rot. Bonds3

About 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine

1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine (PubChem CID 43115413) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine
PubChem CID43115413
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine
SMILESCC(Nc1ccc(F)cc1N)C1CC2CCC1C2
InChIInChI=1S/C15H21FN2/c1-9(13-7-10-2-3-11(13)6-10)18-15-5-4-12(16)8-14(15)17/h4-5,8-11,13,18H,2-3,6-7,17H2,1H3
InChIKeyNKHMFKHBXSFAHQ-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.64
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 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine (CID 43115413) is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine is CC(Nc1ccc(F)cc1N)C1CC2CCC1C2.
What is the InChIKey of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is NKHMFKHBXSFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-9(13-7-10-2-3-11(13)6-10)18-15-5-4-12(16)8-14(15)17/h4-5,8-11,13,18H,2-3,6-7,17H2,1H3.
What are the key properties of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine?
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 248.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 43115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).