[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine

C13H15FN2O — CID 117096797

IUPAC[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine
SMILESCC(Oc1ccc(CN)cc1F)c1ccc[nH]1
InChIInChI=1S/C13H15FN2O/c1-9(12-3-2-6-16-12)17-13-5-4-10(8-15)7-11(13)14/h2-7,9,16H,8,15H2,1H3
InChIKeyYQBSGGTWMMFDDI-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.75
Rot. Bonds4

About [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine

[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine (PubChem CID 117096797) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine
PubChem CID117096797
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine
SMILESCC(Oc1ccc(CN)cc1F)c1ccc[nH]1
InChIInChI=1S/C13H15FN2O/c1-9(12-3-2-6-16-12)17-13-5-4-10(8-15)7-11(13)14/h2-7,9,16H,8,15H2,1H3
InChIKeyYQBSGGTWMMFDDI-UHFFFAOYSA-N
XLogP2.75
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine
CID 117052101
2-[4-(aminomethyl)-2-fluorophenoxy]propanamide
CID 107665477
[3-fluoro-4-(1-pyrazin-2-ylethoxy)phenyl]methanamine
CID 117096809
2-[4-(aminomethyl)-2-fluorophenoxy]-N-cyclopentylpropanamide
CID 107665579
2-[4-(2-aminoethyl)-2-fluorophenoxy]propanamide
CID 107692552
[3-fluoro-4-[(E)-3-phenylprop-2-enoxy]phenyl]methanamine
CID 107686405
2-[4-(aminomethyl)-2-fluorophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 107665393
(3-fluoro-4-propan-2-yloxyphenyl)methanol
CID 28945931
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
[3-fluoro-4-(3-fluorophenoxy)phenyl]methanamine
CID 28966240
[3-fluoro-4-(2-phenoxyethoxy)phenyl]methanamine
CID 28965923

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine?
The IUPAC name of [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine (CID 117096797) is [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine is CC(Oc1ccc(CN)cc1F)c1ccc[nH]1.
What is the InChIKey of [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine?
The InChIKey is YQBSGGTWMMFDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9(12-3-2-6-16-12)17-13-5-4-10(8-15)7-11(13)14/h2-7,9,16H,8,15H2,1H3.
What are the key properties of [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine?
[3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine has a molecular weight of 234.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 117096797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).