[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine

C12H13ClFN3 — CID 114013003

IUPAC[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8-16-6-10(5-15)17(8)7-9-2-3-11(13)12(14)4-9/h2-4,6H,5,7,15H2,1H3
InChIKeyCILDUSJBIDUYIV-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.49
Rot. Bonds3

About [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine

[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine (PubChem CID 114013003) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine
PubChem CID114013003
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-8-16-6-10(5-15)17(8)7-9-2-3-11(13)12(14)4-9/h2-4,6H,5,7,15H2,1H3
InChIKeyCILDUSJBIDUYIV-UHFFFAOYSA-N
XLogP2.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The IUPAC name of [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine (CID 114013003) is [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine.
What is the SMILES notation for [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The canonical SMILES for [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine is Cc1ncc(CN)n1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine?
The InChIKey is CILDUSJBIDUYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8-16-6-10(5-15)17(8)7-9-2-3-11(13)12(14)4-9/h2-4,6H,5,7,15H2,1H3.
What are the key properties of [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine?
[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine has a molecular weight of 253.71 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methanamine is sourced from PubChem (CID 114013003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).