N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine

C13H21F3N2 — CID 113326680

IUPACN-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine
SMILESCCNC(CC)c1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2/c1-3-12(17-4-2)11-6-9-18(10-11)8-5-7-13(14,15)16/h6,9-10,12,17H,3-5,7-8H2,1-2H3
InChIKeySGPKTJZWEFDQAA-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.89
Rot. Bonds7

About N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine

N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine (PubChem CID 113326680) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine
PubChem CID113326680
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC NameN-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine
SMILESCCNC(CC)c1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2/c1-3-12(17-4-2)11-6-9-18(10-11)8-5-7-13(14,15)16/h6,9-10,12,17H,3-5,7-8H2,1-2H3
InChIKeySGPKTJZWEFDQAA-UHFFFAOYSA-N
XLogP3.89
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.89
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-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine (CID 113326680) is N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine is CCNC(CC)c1ccn(CCCC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is SGPKTJZWEFDQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-3-12(17-4-2)11-6-9-18(10-11)8-5-7-13(14,15)16/h6,9-10,12,17H,3-5,7-8H2,1-2H3.
What are the key properties of N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine?
N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 262.32 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 113326680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).