[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

C20H21ClF4N2O — CID 120810092

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C20H20F4N2O.ClH/c1-19(11-25)7-8-26(12-19)18(27)17-10-15(21)5-6-16(17)13-3-2-4-14(9-13)20(22,23)24;/h2-6,9-10H,7-8,11-12,25H2,1H3;1H
InChIKeyPJCOZVNNBQLUSR-UHFFFAOYSA-N
MW416.85 g/mol
LogP4.74
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (PubChem CID 120810092) has the molecular formula C20H21ClF4N2O and a molecular weight of 416.85 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
PubChem CID120810092
Molecular FormulaC20H21ClF4N2O
Molecular Weight416.85 g/mol
Exact Mass416.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C20H20F4N2O.ClH/c1-19(11-25)7-8-26(12-19)18(27)17-10-15(21)5-6-16(17)13-3-2-4-14(9-13)20(22,23)24;/h2-6,9-10H,7-8,11-12,25H2,1H3;1H
InChIKeyPJCOZVNNBQLUSR-UHFFFAOYSA-N
XLogP4.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 124611148
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 120808906
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 120805781
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (CID 120810092) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is CC1(CN)CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The InChIKey is PJCOZVNNBQLUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O.ClH/c1-19(11-25)7-8-26(12-19)18(27)17-10-15(21)5-6-16(17)13-3-2-4-14(9-13)20(22,23)24;/h2-6,9-10H,7-8,11-12,25H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride has a molecular weight of 416.85 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 120810092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).