[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C14H17ClF4N2O — CID 86780064

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(C(F)(F)F)c1F.Cl
InChIInChI=1S/C14H16F4N2O.ClH/c1-19-8-9-4-3-7-20(9)13(21)10-5-2-6-11(12(10)15)14(16,17)18;/h2,5-6,9,19H,3-4,7-8H2,1H3;1H
InChIKeyQNSWUOXIIBFPML-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.09
Rot. Bonds3

About [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 86780064) has the molecular formula C14H17ClF4N2O and a molecular weight of 340.75 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID86780064
Molecular FormulaC14H17ClF4N2O
Molecular Weight340.75 g/mol
Exact Mass340.10
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(C(F)(F)F)c1F.Cl
InChIInChI=1S/C14H16F4N2O.ClH/c1-19-8-9-4-3-7-20(9)13(21)10-5-2-6-11(12(10)15)14(16,17)18;/h2,5-6,9,19H,3-4,7-8H2,1H3;1H
InChIKeyQNSWUOXIIBFPML-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650488
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949588
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
CID 79883942
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119651384
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 86780064) is [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1cccc(C(F)(F)F)c1F.Cl.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is QNSWUOXIIBFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O.ClH/c1-19-8-9-4-3-7-20(9)13(21)10-5-2-6-11(12(10)15)14(16,17)18;/h2,5-6,9,19H,3-4,7-8H2,1H3;1H.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 340.75 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 86780064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).