2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline

C10H10Cl2FN3 — CID 14878251

IUPAC2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline
SMILESFc1c(Cl)ccc(NCC2=NCCN2)c1Cl
InChIInChI=1S/C10H10Cl2FN3/c11-6-1-2-7(9(12)10(6)13)16-5-8-14-3-4-15-8/h1-2,16H,3-5H2,(H,14,15)
InChIKeyBPXQVMQCUIJYQW-UHFFFAOYSA-N
MW262.12 g/mol
LogP2.55
Rot. Bonds3

About 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline

2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline (PubChem CID 14878251) has the molecular formula C10H10Cl2FN3 and a molecular weight of 262.12 g/mol. Its IUPAC name is 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline.

Molecular Properties

Compound Name2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline
PubChem CID14878251
Molecular FormulaC10H10Cl2FN3
Molecular Weight262.12 g/mol
Exact Mass261.02
IUPAC Name2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline
SMILESFc1c(Cl)ccc(NCC2=NCCN2)c1Cl
InChIInChI=1S/C10H10Cl2FN3/c11-6-1-2-7(9(12)10(6)13)16-5-8-14-3-4-15-8/h1-2,16H,3-5H2,(H,14,15)
InChIKeyBPXQVMQCUIJYQW-UHFFFAOYSA-N
XLogP2.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline?
The IUPAC name of 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline (CID 14878251) is 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline.
What is the SMILES notation for 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline?
The canonical SMILES for 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline is Fc1c(Cl)ccc(NCC2=NCCN2)c1Cl.
What is the InChIKey of 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline?
The InChIKey is BPXQVMQCUIJYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FN3/c11-6-1-2-7(9(12)10(6)13)16-5-8-14-3-4-15-8/h1-2,16H,3-5H2,(H,14,15).
What are the key properties of 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline?
2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline has a molecular weight of 262.12 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoroaniline is sourced from PubChem (CID 14878251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).