[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine

C9H13F3N2 — CID 115515089

IUPAC[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine
SMILESNCc1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)3-1-4-14-5-2-8(6-13)7-14/h2,5,7H,1,3-4,6,13H2
InChIKeyOFFZZHRGMOFODJ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.29
Rot. Bonds4

About [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine

[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine (PubChem CID 115515089) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine
PubChem CID115515089
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine
SMILESNCc1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)3-1-4-14-5-2-8(6-13)7-14/h2,5,7H,1,3-4,6,13H2
InChIKeyOFFZZHRGMOFODJ-UHFFFAOYSA-N
XLogP2.29
TPSA30.95 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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine?
The IUPAC name of [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine (CID 115515089) is [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine.
What is the SMILES notation for [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine?
The canonical SMILES for [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine is NCc1ccn(CCCC(F)(F)F)c1.
What is the InChIKey of [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine?
The InChIKey is OFFZZHRGMOFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)3-1-4-14-5-2-8(6-13)7-14/h2,5,7H,1,3-4,6,13H2.
What are the key properties of [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine?
[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine has a molecular weight of 206.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanamine is sourced from PubChem (CID 115515089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).