N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine

C16H16FN3 — CID 43282216

IUPACN-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cnc3ccccc32)c(F)c1
InChIInChI=1S/C16H16FN3/c1-2-18-10-12-7-8-15(13(17)9-12)20-11-19-14-5-3-4-6-16(14)20/h3-9,11,18H,2,10H2,1H3
InChIKeyXBTCZIPOHMTVQH-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.27
Rot. Bonds4

About N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine

N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine (PubChem CID 43282216) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine
PubChem CID43282216
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC NameN-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cnc3ccccc32)c(F)c1
InChIInChI=1S/C16H16FN3/c1-2-18-10-12-7-8-15(13(17)9-12)20-11-19-14-5-3-4-6-16(14)20/h3-9,11,18H,2,10H2,1H3
InChIKeyXBTCZIPOHMTVQH-UHFFFAOYSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine (CID 43282216) is N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(-n2cnc3ccccc32)c(F)c1.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is XBTCZIPOHMTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-2-18-10-12-7-8-15(13(17)9-12)20-11-19-14-5-3-4-6-16(14)20/h3-9,11,18H,2,10H2,1H3.
What are the key properties of N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 269.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-yl)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 43282216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).