4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol

C17H15ClFN3O — CID 3606502

IUPAC4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2ccc(F)cc2)cnc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClFN3O/c1-22-15(11-2-5-14(19)6-3-11)10-21-17(22)20-9-12-8-13(18)4-7-16(12)23/h2-8,10,23H,9H2,1H3,(H,20,21)
InChIKeyCPKOWZWXHYXOQG-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.20
Rot. Bonds4

About 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol

4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol (PubChem CID 3606502) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
PubChem CID3606502
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2ccc(F)cc2)cnc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClFN3O/c1-22-15(11-2-5-14(19)6-3-11)10-21-17(22)20-9-12-8-13(18)4-7-16(12)23/h2-8,10,23H,9H2,1H3,(H,20,21)
InChIKeyCPKOWZWXHYXOQG-UHFFFAOYSA-N
XLogP4.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol (CID 3606502) is 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol is Cn1c(-c2ccc(F)cc2)cnc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
The InChIKey is CPKOWZWXHYXOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-22-15(11-2-5-14(19)6-3-11)10-21-17(22)20-9-12-8-13(18)4-7-16(12)23/h2-8,10,23H,9H2,1H3,(H,20,21).
What are the key properties of 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol?
4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol has a molecular weight of 331.78 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 3606502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).