N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine

C12H19F3N2 — CID 79107693

IUPACN-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(NCC)c1ccn(CC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-3-5-11(16-4-2)10-6-7-17(8-10)9-12(13,14)15/h6-8,11,16H,3-5,9H2,1-2H3
InChIKeyPESRIQIZWBAUJO-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.50
Rot. Bonds6

About N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine

N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine (PubChem CID 79107693) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine
PubChem CID79107693
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC NameN-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(NCC)c1ccn(CC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-3-5-11(16-4-2)10-6-7-17(8-10)9-12(13,14)15/h6-8,11,16H,3-5,9H2,1-2H3
InChIKeyPESRIQIZWBAUJO-UHFFFAOYSA-N
XLogP3.50
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine (CID 79107693) is N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine is CCCC(NCC)c1ccn(CC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine?
The InChIKey is PESRIQIZWBAUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-3-5-11(16-4-2)10-6-7-17(8-10)9-12(13,14)15/h6-8,11,16H,3-5,9H2,1-2H3.
What are the key properties of N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine?
N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine has a molecular weight of 248.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79107693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).