3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine

C9H13F3N2 — CID 66398790

IUPAC3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine
SMILESCn1ccc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c1-14-5-2-8(7-14)6-13-4-3-9(10,11)12/h2,5,7,13H,3-4,6H2,1H3
InChIKeyIYEFRTCKROUDJX-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.07
Rot. Bonds4

About 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine (PubChem CID 66398790) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine
PubChem CID66398790
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine
SMILESCn1ccc(CNCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c1-14-5-2-8(7-14)6-13-4-3-9(10,11)12/h2,5,7,13H,3-4,6H2,1H3
InChIKeyIYEFRTCKROUDJX-UHFFFAOYSA-N
XLogP2.07
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.07
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 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine (CID 66398790) is 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine is Cn1ccc(CNCCC(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine?
The InChIKey is IYEFRTCKROUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-14-5-2-8(7-14)6-13-4-3-9(10,11)12/h2,5,7,13H,3-4,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine has a molecular weight of 206.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 66398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).