2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine

C10H14F2N2 — CID 142520517

IUPAC2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine
SMILESC=CCC(F)(F)c1ccn(CCN)c1
InChIInChI=1S/C10H14F2N2/c1-2-4-10(11,12)9-3-6-14(8-9)7-5-13/h2-3,6,8H,1,4-5,7,13H2
InChIKeyJFXRMYUQRLQSCU-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.11
Rot. Bonds5

About 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine

2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine (PubChem CID 142520517) has the molecular formula C10H14F2N2 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine
PubChem CID142520517
Molecular FormulaC10H14F2N2
Molecular Weight200.23 g/mol
Exact Mass200.11
IUPAC Name2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine
SMILESC=CCC(F)(F)c1ccn(CCN)c1
InChIInChI=1S/C10H14F2N2/c1-2-4-10(11,12)9-3-6-14(8-9)7-5-13/h2-3,6,8H,1,4-5,7,13H2
InChIKeyJFXRMYUQRLQSCU-UHFFFAOYSA-N
XLogP2.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine?
The IUPAC name of 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine (CID 142520517) is 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine?
The canonical SMILES for 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine is C=CCC(F)(F)c1ccn(CCN)c1.
What is the InChIKey of 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine?
The InChIKey is JFXRMYUQRLQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2/c1-2-4-10(11,12)9-3-6-14(8-9)7-5-13/h2-3,6,8H,1,4-5,7,13H2.
What are the key properties of 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine?
2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine has a molecular weight of 200.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluorobut-3-enyl)pyrrol-1-yl]ethanamine is sourced from PubChem (CID 142520517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).