1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C16H21F3N2O2 — CID 120803909

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC1(CN)CCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(10-20)8-9-21(11-15)14(22)7-4-12-2-5-13(6-3-12)23-16(17,18)19/h2-3,5-6H,4,7-11,20H2,1H3
InChIKeyIMBNOEAAXCJPDS-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 120803909) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID120803909
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC1(CN)CCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(10-20)8-9-21(11-15)14(22)7-4-12-2-5-13(6-3-12)23-16(17,18)19/h2-3,5-6H,4,7-11,20H2,1H3
InChIKeyIMBNOEAAXCJPDS-UHFFFAOYSA-N
XLogP2.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 120771688
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 120771393
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120806432
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 120803909) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is CC1(CN)CCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is IMBNOEAAXCJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(10-20)8-9-21(11-15)14(22)7-4-12-2-5-13(6-3-12)23-16(17,18)19/h2-3,5-6H,4,7-11,20H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 120803909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).