N'-(2-fluorophenyl)propane-1,3-diamine

C9H13FN2 — CID 28766533

IUPACN'-(2-fluorophenyl)propane-1,3-diamine
SMILESNCCCNc1ccccc1F
InChIInChI=1S/C9H13FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,6-7,11H2
InChIKeyALNRNQZBLBBDPF-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.59
Rot. Bonds4

About N'-(2-fluorophenyl)propane-1,3-diamine

N'-(2-fluorophenyl)propane-1,3-diamine (PubChem CID 28766533) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is N'-(2-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-fluorophenyl)propane-1,3-diamine
PubChem CID28766533
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC NameN'-(2-fluorophenyl)propane-1,3-diamine
SMILESNCCCNc1ccccc1F
InChIInChI=1S/C9H13FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,6-7,11H2
InChIKeyALNRNQZBLBBDPF-UHFFFAOYSA-N
XLogP1.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-(2-fluorophenyl)propane-1,3-diamine?
The IUPAC name of N'-(2-fluorophenyl)propane-1,3-diamine (CID 28766533) is N'-(2-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-fluorophenyl)propane-1,3-diamine is NCCCNc1ccccc1F.
What is the InChIKey of N'-(2-fluorophenyl)propane-1,3-diamine?
The InChIKey is ALNRNQZBLBBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,6-7,11H2.
What are the key properties of N'-(2-fluorophenyl)propane-1,3-diamine?
N'-(2-fluorophenyl)propane-1,3-diamine has a molecular weight of 168.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 28766533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).