N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine

C11H14ClFN3+ — CID 167374592

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC[N+]1=C(NCc2cccc(Cl)c2F)NCC1
InChIInChI=1S/C11H13ClFN3/c1-16-6-5-14-11(16)15-7-8-3-2-4-9(12)10(8)13/h2-4H,5-7H2,1H3,(H,14,15)/p+1
InChIKeySHCWNAMAJHJZAC-UHFFFAOYSA-O
MW242.71 g/mol
LogP1.17
Rot. Bonds2

About N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine

N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 167374592) has the molecular formula C11H14ClFN3+ and a molecular weight of 242.71 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID167374592
Molecular FormulaC11H14ClFN3+
Molecular Weight242.71 g/mol
Exact Mass242.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC[N+]1=C(NCc2cccc(Cl)c2F)NCC1
InChIInChI=1S/C11H13ClFN3/c1-16-6-5-14-11(16)15-7-8-3-2-4-9(12)10(8)13/h2-4H,5-7H2,1H3,(H,14,15)/p+1
InChIKeySHCWNAMAJHJZAC-UHFFFAOYSA-O
XLogP1.17
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 167374592) is N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine is C[N+]1=C(NCc2cccc(Cl)c2F)NCC1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is SHCWNAMAJHJZAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13ClFN3/c1-16-6-5-14-11(16)15-7-8-3-2-4-9(12)10(8)13/h2-4H,5-7H2,1H3,(H,14,15)/p+1.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine?
N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 242.71 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-3-methyl-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 167374592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).