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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Related Compounds

CID 2803
CID 2803
CID 20179
CID 20179
CID 36354
CID 36354
CID 16243527
CID 16243527
CID 7059292
CID 7059292
CID 13123534
CID 13123534
CID 70686398
CID 70686398
CID 2302876
CID 2302876
CID 68754
CID 68754
CID 53323537
CID 53323537
CID 659842
CID 659842
CID 90274
CID 90274

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).