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

C12H19F3N2O — CID 106705502

IUPACN,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(COCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C12H19F3N2O/c1-9(2)11(16-3)10-4-5-17(6-10)8-18-7-12(13,14)15/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyLJPQRCJIKVCEAK-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.94
Rot. Bonds6

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

N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 106705502) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine
PubChem CID106705502
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine
SMILESCNC(c1ccn(COCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C12H19F3N2O/c1-9(2)11(16-3)10-4-5-17(6-10)8-18-7-12(13,14)15/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyLJPQRCJIKVCEAK-UHFFFAOYSA-N
XLogP2.94
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine (CID 106705502) is N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine is CNC(c1ccn(COCC(F)(F)F)c1)C(C)C.
What is the InChIKey of N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is LJPQRCJIKVCEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-9(2)11(16-3)10-4-5-17(6-10)8-18-7-12(13,14)15/h4-6,9,11,16H,7-8H2,1-3H3.
What are the key properties of N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine?
N,2-dimethyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 264.29 g/mol, XLogP of 2.94, 6 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-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 106705502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).