4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline

C18H20FN3 — CID 91341344

IUPAC4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline
SMILESNc1ccc(N2C[C@@H]3CC2CN3Cc2ccccc2)c(F)c1
InChIInChI=1S/C18H20FN3/c19-17-8-14(20)6-7-18(17)22-12-15-9-16(22)11-21(15)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,20H2/t15-,16?/m0/s1
InChIKeySNWHJSIMPADWBE-VYRBHSGPSA-N
MW297.38 g/mol
LogP2.87
Rot. Bonds3

About 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline

4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline (PubChem CID 91341344) has the molecular formula C18H20FN3 and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline
PubChem CID91341344
Molecular FormulaC18H20FN3
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline
SMILESNc1ccc(N2C[C@@H]3CC2CN3Cc2ccccc2)c(F)c1
InChIInChI=1S/C18H20FN3/c19-17-8-14(20)6-7-18(17)22-12-15-9-16(22)11-21(15)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,20H2/t15-,16?/m0/s1
InChIKeySNWHJSIMPADWBE-VYRBHSGPSA-N
XLogP2.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline?
The IUPAC name of 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline (CID 91341344) is 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline?
The canonical SMILES for 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline is Nc1ccc(N2C[C@@H]3CC2CN3Cc2ccccc2)c(F)c1.
What is the InChIKey of 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline?
The InChIKey is SNWHJSIMPADWBE-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H20FN3/c19-17-8-14(20)6-7-18(17)22-12-15-9-16(22)11-21(15)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,20H2/t15-,16?/m0/s1.
What are the key properties of 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline?
4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline has a molecular weight of 297.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluoroaniline is sourced from PubChem (CID 91341344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).