2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine

C15H18F2N2 — CID 66415967

IUPAC2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
SMILESCCn1ccc(CNCCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C15H18F2N2/c1-2-19-6-4-13(11-19)10-18-5-3-12-7-14(16)9-15(17)8-12/h4,6-9,11,18H,2-3,5,10H2,1H3
InChIKeyIDKOBSSVDGAAIZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.12
Rot. Bonds6

About 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine

2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine (PubChem CID 66415967) has the molecular formula C15H18F2N2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
PubChem CID66415967
Molecular FormulaC15H18F2N2
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
SMILESCCn1ccc(CNCCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C15H18F2N2/c1-2-19-6-4-13(11-19)10-18-5-3-12-7-14(16)9-15(17)8-12/h4,6-9,11,18H,2-3,5,10H2,1H3
InChIKeyIDKOBSSVDGAAIZ-UHFFFAOYSA-N
XLogP3.12
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine (CID 66415967) is 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine is CCn1ccc(CNCCc2cc(F)cc(F)c2)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is IDKOBSSVDGAAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2/c1-2-19-6-4-13(11-19)10-18-5-3-12-7-14(16)9-15(17)8-12/h4,6-9,11,18H,2-3,5,10H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 264.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 66415967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).