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

C9H12ClFN2 — CID 164647580

IUPACN'-(2-chloro-3-fluorophenyl)propane-1,3-diamine
SMILESNCCCNc1cccc(F)c1Cl
InChIInChI=1S/C9H12ClFN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyFPAOFUCQTPPFRK-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.24
Rot. Bonds4

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

N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine (PubChem CID 164647580) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-chloro-3-fluorophenyl)propane-1,3-diamine
PubChem CID164647580
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC NameN'-(2-chloro-3-fluorophenyl)propane-1,3-diamine
SMILESNCCCNc1cccc(F)c1Cl
InChIInChI=1S/C9H12ClFN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyFPAOFUCQTPPFRK-UHFFFAOYSA-N
XLogP2.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.24
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-chloro-3-fluorophenyl)propane-1,3-diamine?
The IUPAC name of N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine (CID 164647580) is N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine is NCCCNc1cccc(F)c1Cl.
What is the InChIKey of N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
The InChIKey is FPAOFUCQTPPFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2/c10-9-7(11)3-1-4-8(9)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2.
What are the key properties of N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine has a molecular weight of 202.66 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-3-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 164647580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).