(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C13H17Cl2FN2O — CID 119650488

IUPAC(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(F)c1Cl.Cl
InChIInChI=1S/C13H16ClFN2O.ClH/c1-16-8-9-4-3-7-17(9)13(18)10-5-2-6-11(15)12(10)14;/h2,5-6,9,16H,3-4,7-8H2,1H3;1H
InChIKeyBHYRHLSXGAEVMZ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.72
Rot. Bonds3

About (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119650488) has the molecular formula C13H17Cl2FN2O and a molecular weight of 307.20 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119650488
Molecular FormulaC13H17Cl2FN2O
Molecular Weight307.20 g/mol
Exact Mass306.07
IUPAC Name(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(F)c1Cl.Cl
InChIInChI=1S/C13H16ClFN2O.ClH/c1-16-8-9-4-3-7-17(9)13(18)10-5-2-6-11(15)12(10)14;/h2,5-6,9,16H,3-4,7-8H2,1H3;1H
InChIKeyBHYRHLSXGAEVMZ-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 86780064
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
CID 124603271
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651721
(5-chlorofuran-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651425

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119650488) is (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1cccc(F)c1Cl.Cl.
What is the InChIKey of (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is BHYRHLSXGAEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O.ClH/c1-16-8-9-4-3-7-17(9)13(18)10-5-2-6-11(15)12(10)14;/h2,5-6,9,16H,3-4,7-8H2,1H3;1H.
What are the key properties of (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 307.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119650488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).