[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C17H23Cl2FN2O — CID 119546451

IUPAC[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CC2c2c(F)cccc2Cl)CC1.Cl
InChIInChI=1S/C17H22ClFN2O.ClH/c1-20-10-11-5-7-21(8-6-11)17(22)13-9-12(13)16-14(18)3-2-4-15(16)19;/h2-4,11-13,20H,5-10H2,1H3;1H
InChIKeyZRDVXIYVXZZTLS-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.46
Rot. Bonds4

About [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119546451) has the molecular formula C17H23Cl2FN2O and a molecular weight of 361.29 g/mol. Its IUPAC name is [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119546451
Molecular FormulaC17H23Cl2FN2O
Molecular Weight361.29 g/mol
Exact Mass360.12
IUPAC Name[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CC2c2c(F)cccc2Cl)CC1.Cl
InChIInChI=1S/C17H22ClFN2O.ClH/c1-20-10-11-5-7-21(8-6-11)17(22)13-9-12(13)16-14(18)3-2-4-15(16)19;/h2-4,11-13,20H,5-10H2,1H3;1H
InChIKeyZRDVXIYVXZZTLS-UHFFFAOYSA-N
XLogP3.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,6-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539938
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651721
[2-(2,3-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542477
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120814129
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638871
2-[1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178221
[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 58635319
[2-(3,4-dichlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539791
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125134576
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119546451) is [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)C2CC2c2c(F)cccc2Cl)CC1.Cl.
What is the InChIKey of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is ZRDVXIYVXZZTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O.ClH/c1-20-10-11-5-7-21(8-6-11)17(22)13-9-12(13)16-14(18)3-2-4-15(16)19;/h2-4,11-13,20H,5-10H2,1H3;1H.
What are the key properties of [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 361.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119546451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).