1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C14H19F3N2O2 — CID 159201320

IUPAC1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(N)CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2.C2HF3O2/c1-12(13)7-8-14(10-12)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6H,7-10,13H2,1H3;(H,6,7)
InChIKeyKPIGCJHBOBJDJS-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.24
Rot. Bonds2

About 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 159201320) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID159201320
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCC1(N)CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2.C2HF3O2/c1-12(13)7-8-14(10-12)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6H,7-10,13H2,1H3;(H,6,7)
InChIKeyKPIGCJHBOBJDJS-UHFFFAOYSA-N
XLogP2.24
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzyl-3-methylpyrrolidin-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 130485423
1-benzyl-3-(trifluoromethyl)pyrrolidin-3-amine
CID 53403180
1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
CID 60999133
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one
CID 120873764
8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 67901829
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one;hydrochloride
CID 120873763
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 166240208
[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
CID 93087782
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 159201320) is 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CC1(N)CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KPIGCJHBOBJDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C2HF3O2/c1-12(13)7-8-14(10-12)9-11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-6H,7-10,13H2,1H3;(H,6,7).
What are the key properties of 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 304.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).