N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

C13H21F3N2O — CID 79097047

IUPACN,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H21F3N2O/c1-10(2)12(17-3)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,6-7,9H2,1-3H3
InChIKeyXGOICUGMFOEWHM-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.98
Rot. Bonds7

About N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79097047) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
PubChem CID79097047
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H21F3N2O/c1-10(2)12(17-3)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,6-7,9H2,1-3H3
InChIKeyXGOICUGMFOEWHM-UHFFFAOYSA-N
XLogP2.98
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.98
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-Methyl-2-(1-pentyl-1H-pyrrol-3-yl)-ethylamine
CID 14739643
2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-amine
CID 71695547
1-Methyl-2-(1-propyl-1H-pyrrol-3-yl)-ethylamine
CID 14739640
1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 56783538
(3R,4S)-4-(3-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 118128919
4-(3-Fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 118128920
(3S,4R)-4-(3-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 118128921
(3S)-4-(3-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 118148409
3-(1-Fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole
CID 137438973
2-[3-(1,1-Difluorobut-3-enyl)pyrrol-1-yl]ethanamine
CID 142520517
(3S,4R)-4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 146550172
2-pyridin-3-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 54961751

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (CID 79097047) is N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is CNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C.
What is the InChIKey of N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is XGOICUGMFOEWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(2)12(17-3)11-4-5-18(8-11)6-7-19-9-13(14,15)16/h4-5,8,10,12,17H,6-7,9H2,1-3H3.
What are the key properties of N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79097047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).