4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride

C16H22ClF3N2O — CID 119540328

IUPAC4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1.Cl
InChIInChI=1S/C16H21F3N2O.ClH/c1-20-10-12-7-8-21(11-12)15(22)9-14(16(17,18)19)13-5-3-2-4-6-13;/h2-6,12,14,20H,7-11H2,1H3;1H
InChIKeyBQHLNKMKVNNVKP-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.21
Rot. Bonds5

About 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride

4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride (PubChem CID 119540328) has the molecular formula C16H22ClF3N2O and a molecular weight of 350.81 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
PubChem CID119540328
Molecular FormulaC16H22ClF3N2O
Molecular Weight350.81 g/mol
Exact Mass350.14
IUPAC Name4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1.Cl
InChIInChI=1S/C16H21F3N2O.ClH/c1-20-10-12-7-8-21(11-12)15(22)9-14(16(17,18)19)13-5-3-2-4-6-13;/h2-6,12,14,20H,7-11H2,1H3;1H
InChIKeyBQHLNKMKVNNVKP-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 124612859
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
1-[3-(methylaminomethyl)piperidin-1-yl]-3,4-diphenylbutan-1-one
CID 119396870
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238
3-methyl-N-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide;hydrochloride
CID 119539222
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride (CID 119540328) is 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride is CNCC1CCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1.Cl.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride?
The InChIKey is BQHLNKMKVNNVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O.ClH/c1-20-10-12-7-8-21(11-12)15(22)9-14(16(17,18)19)13-5-3-2-4-6-13;/h2-6,12,14,20H,7-11H2,1H3;1H.
What are the key properties of 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride?
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride has a molecular weight of 350.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119540328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).