N-butyl-N-(4-fluorobutyl)methanimidamide

C9H18FN2+ — CID 171108801

IUPACN-butyl-N-(4-fluorobutyl)methanimidamide
SMILES[H]/N=C/N(CCC[CH2+])CCCCF
InChIInChI=1S/C9H18FN2/c1-2-3-7-12(9-11)8-5-4-6-10/h9,11H,1-8H2/q+1/b11-9+
InChIKeyMGQCNPFQRBRHMC-PKNBQFBNSA-N
MW173.25 g/mol
LogP2.26
Rot. Bonds8

About N-butyl-N-(4-fluorobutyl)methanimidamide

N-butyl-N-(4-fluorobutyl)methanimidamide (PubChem CID 171108801) has the molecular formula C9H18FN2+ and a molecular weight of 173.25 g/mol. Its IUPAC name is N-butyl-N-(4-fluorobutyl)methanimidamide.

Molecular Properties

Compound NameN-butyl-N-(4-fluorobutyl)methanimidamide
PubChem CID171108801
Molecular FormulaC9H18FN2+
Molecular Weight173.25 g/mol
Exact Mass173.14
IUPAC NameN-butyl-N-(4-fluorobutyl)methanimidamide
SMILES[H]/N=C/N(CCC[CH2+])CCCCF
InChIInChI=1S/C9H18FN2/c1-2-3-7-12(9-11)8-5-4-6-10/h9,11H,1-8H2/q+1/b11-9+
InChIKeyMGQCNPFQRBRHMC-PKNBQFBNSA-N
XLogP2.26
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4-fluorobutyl)methanimidamide?
The IUPAC name of N-butyl-N-(4-fluorobutyl)methanimidamide (CID 171108801) is N-butyl-N-(4-fluorobutyl)methanimidamide.
What is the SMILES notation for N-butyl-N-(4-fluorobutyl)methanimidamide?
The canonical SMILES for N-butyl-N-(4-fluorobutyl)methanimidamide is [H]/N=C/N(CCC[CH2+])CCCCF.
What is the InChIKey of N-butyl-N-(4-fluorobutyl)methanimidamide?
The InChIKey is MGQCNPFQRBRHMC-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H18FN2/c1-2-3-7-12(9-11)8-5-4-6-10/h9,11H,1-8H2/q+1/b11-9+.
What are the key properties of N-butyl-N-(4-fluorobutyl)methanimidamide?
N-butyl-N-(4-fluorobutyl)methanimidamide has a molecular weight of 173.25 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4-fluorobutyl)methanimidamide is sourced from PubChem (CID 171108801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).