N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine

C9H16FN — CID 167286422

IUPACN-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine
SMILESCCCNCC12CC(F)(C1)C2
InChIInChI=1S/C9H16FN/c1-2-3-11-7-8-4-9(10,5-8)6-8/h11H,2-7H2,1H3
InChIKeyYALAPDIKPBIBLE-UHFFFAOYSA-N
MW157.23 g/mol
LogP1.88
Rot. Bonds4

About N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine

N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine (PubChem CID 167286422) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine
PubChem CID167286422
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC NameN-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine
SMILESCCCNCC12CC(F)(C1)C2
InChIInChI=1S/C9H16FN/c1-2-3-11-7-8-4-9(10,5-8)6-8/h11H,2-7H2,1H3
InChIKeyYALAPDIKPBIBLE-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine (CID 167286422) is N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine is CCCNCC12CC(F)(C1)C2.
What is the InChIKey of N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine?
The InChIKey is YALAPDIKPBIBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN/c1-2-3-11-7-8-4-9(10,5-8)6-8/h11H,2-7H2,1H3.
What are the key properties of N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine?
N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine has a molecular weight of 157.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine is sourced from PubChem (CID 167286422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).