N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine

C8H12Cl2FN3 — CID 115733062

IUPACN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine
SMILESCn1c(Cl)nc(Cl)c1CNCCCF
InChIInChI=1S/C8H12Cl2FN3/c1-14-6(5-12-4-2-3-11)7(9)13-8(14)10/h12H,2-5H2,1H3
InChIKeyQEPNUAWPMYPDCY-UHFFFAOYSA-N
MW240.11 g/mol
LogP2.18
Rot. Bonds5

About N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine

N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 115733062) has the molecular formula C8H12Cl2FN3 and a molecular weight of 240.11 g/mol. Its IUPAC name is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine
PubChem CID115733062
Molecular FormulaC8H12Cl2FN3
Molecular Weight240.11 g/mol
Exact Mass239.04
IUPAC NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine
SMILESCn1c(Cl)nc(Cl)c1CNCCCF
InChIInChI=1S/C8H12Cl2FN3/c1-14-6(5-12-4-2-3-11)7(9)13-8(14)10/h12H,2-5H2,1H3
InChIKeyQEPNUAWPMYPDCY-UHFFFAOYSA-N
XLogP2.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine (CID 115733062) is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine is Cn1c(Cl)nc(Cl)c1CNCCCF.
What is the InChIKey of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is QEPNUAWPMYPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2FN3/c1-14-6(5-12-4-2-3-11)7(9)13-8(14)10/h12H,2-5H2,1H3.
What are the key properties of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine?
N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 240.11 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115733062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).