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

C12H19F3N2O — CID 66399908

IUPAC1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-2-11(16)7-10-3-4-17(8-10)5-6-18-9-12(13,14)15/h3-4,8,11H,2,5-7,9,16H2,1H3
InChIKeyKMEQFMHFRSPJFC-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.35
Rot. Bonds7

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

1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66399908) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine
PubChem CID66399908
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-2-11(16)7-10-3-4-17(8-10)5-6-18-9-12(13,14)15/h3-4,8,11H,2,5-7,9,16H2,1H3
InChIKeyKMEQFMHFRSPJFC-UHFFFAOYSA-N
XLogP2.35
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-butoxyethyl)pyrrol-3-yl]butan-2-amine
CID 66398003
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
CID 66405496
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
CID 66409945
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66398431
[1-(2-propoxyethyl)pyrrol-3-yl]methanamine
CID 106455260
1-cyclopropyl-N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
CID 79103755
1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148190
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]propan-2-amine
CID 106721198
1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]propan-2-amine
CID 66406500
[1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]pyrrol-3-yl]methanamine
CID 104565446
1-[1-[(2-methyltetrazol-5-yl)methyl]pyrrol-3-yl]butan-2-amine
CID 107053857
1-(1-propylpyrrol-3-yl)propan-2-amine
CID 14739640

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine (CID 66399908) is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is KMEQFMHFRSPJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-11(16)7-10-3-4-17(8-10)5-6-18-9-12(13,14)15/h3-4,8,11H,2,5-7,9,16H2,1H3.
What are the key properties of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine?
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 264.29 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66399908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).