N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine

C11H17F3N2 — CID 115515148

IUPACN-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine
SMILESCNC(C)c1cccn1CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-9(15-2)10-5-3-7-16(10)8-4-6-11(12,13)14/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyHJRRHAMWQPFJQY-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.11
Rot. Bonds5

About N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine

N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine (PubChem CID 115515148) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine
PubChem CID115515148
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC NameN-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine
SMILESCNC(C)c1cccn1CCCC(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-9(15-2)10-5-3-7-16(10)8-4-6-11(12,13)14/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyHJRRHAMWQPFJQY-UHFFFAOYSA-N
XLogP3.11
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine?
The IUPAC name of N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine (CID 115515148) is N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine?
The canonical SMILES for N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine is CNC(C)c1cccn1CCCC(F)(F)F.
What is the InChIKey of N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine?
The InChIKey is HJRRHAMWQPFJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-9(15-2)10-5-3-7-16(10)8-4-6-11(12,13)14/h3,5,7,9,15H,4,6,8H2,1-2H3.
What are the key properties of N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine?
N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine has a molecular weight of 234.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-2-yl]ethanamine is sourced from PubChem (CID 115515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).