N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine

C7H17ClFN3 — CID 19860710

IUPACN'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine
SMILESNCCCNCCC(F)(Cl)CN
InChIInChI=1S/C7H17ClFN3/c8-7(9,6-11)2-5-12-4-1-3-10/h12H,1-6,10-11H2
InChIKeyRZGNEBRBAMHDDR-UHFFFAOYSA-N
MW197.68 g/mol
LogP0.18
Rot. Bonds7

About N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine

N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine (PubChem CID 19860710) has the molecular formula C7H17ClFN3 and a molecular weight of 197.68 g/mol. Its IUPAC name is N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine
PubChem CID19860710
Molecular FormulaC7H17ClFN3
Molecular Weight197.68 g/mol
Exact Mass197.11
IUPAC NameN'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine
SMILESNCCCNCCC(F)(Cl)CN
InChIInChI=1S/C7H17ClFN3/c8-7(9,6-11)2-5-12-4-1-3-10/h12H,1-6,10-11H2
InChIKeyRZGNEBRBAMHDDR-UHFFFAOYSA-N
XLogP0.18
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.68
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine?
The IUPAC name of N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine (CID 19860710) is N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine?
The canonical SMILES for N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine is NCCCNCCC(F)(Cl)CN.
What is the InChIKey of N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine?
The InChIKey is RZGNEBRBAMHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17ClFN3/c8-7(9,6-11)2-5-12-4-1-3-10/h12H,1-6,10-11H2.
What are the key properties of N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine?
N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine has a molecular weight of 197.68 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine is sourced from PubChem (CID 19860710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).