2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine

C13H25F3N2O2 — CID 103531933

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCOC1CN(C(C)(CN)CCCC(F)(F)F)CC1OC
InChIInChI=1S/C13H25F3N2O2/c1-12(9-17,5-4-6-13(14,15)16)18-7-10(19-2)11(8-18)20-3/h10-11H,4-9,17H2,1-3H3
InChIKeyNPGUVUYIRQLRDE-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.78
Rot. Bonds7

About 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine

2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (PubChem CID 103531933) has the molecular formula C13H25F3N2O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
PubChem CID103531933
Molecular FormulaC13H25F3N2O2
Molecular Weight298.35 g/mol
Exact Mass298.19
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
SMILESCOC1CN(C(C)(CN)CCCC(F)(F)F)CC1OC
InChIInChI=1S/C13H25F3N2O2/c1-12(9-17,5-4-6-13(14,15)16)18-7-10(19-2)11(8-18)20-3/h10-11H,4-9,17H2,1-3H3
InChIKeyNPGUVUYIRQLRDE-UHFFFAOYSA-N
XLogP1.78
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-Dimethoxypyrrolidin-1-yl)-1,1,1-trifluoropentan-3-amine
CID 103530991
2-(3,4-Dimethoxypyrrolidin-1-yl)-3,3,3-trifluoropropan-1-amine
CID 103531001
6,6,6-Trifluoro-2-(3-methoxypyrrolidin-1-yl)-2-methylhexan-1-amine
CID 103531686
[1-(3,4-Dimethoxypyrrolidin-1-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 103531771
[1-(3,4-Dimethoxypyrrolidin-1-yl)-3-(trifluoromethyl)cyclohexyl]methanamine
CID 103531925
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(oxolan-3-yl)hexane-1,2-diamine
CID 113533890
3-(3,4-Dimethoxypyrrolidin-1-yl)-4,4,4-trifluorobutan-2-amine
CID 113826853
6,6,6-trifluoro-2-N,2-N-bis(2-methoxyethyl)-2-methylhexane-1,2-diamine
CID 116535172
6,6,6-trifluoro-2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-2-methylhexane-1,2-diamine
CID 116535225
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(2-propan-2-yloxyethyl)hexane-1,2-diamine
CID 116535394
6,6,6-trifluoro-2-N,2-dimethyl-2-N-(2-methyloxolan-3-yl)hexane-1,2-diamine
CID 116535398
2-(3-Methoxypyrrolidin-1-yl)-2,5-dimethylhexan-1-amine
CID 103531449

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine (CID 103531933) is 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine is COC1CN(C(C)(CN)CCCC(F)(F)F)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
The InChIKey is NPGUVUYIRQLRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2/c1-12(9-17,5-4-6-13(14,15)16)18-7-10(19-2)11(8-18)20-3/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine?
2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine has a molecular weight of 298.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-6,6,6-trifluoro-2-methylhexan-1-amine is sourced from PubChem (CID 103531933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).