(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride

C17H23Cl2FN2O — CID 120814129

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2CC2c2c(F)cccc2Cl)CCC1N.Cl
InChIInChI=1S/C17H22ClFN2O.ClH/c1-17(2)9-21(7-6-14(17)20)16(22)11-8-10(11)15-12(18)4-3-5-13(15)19;/h3-5,10-11,14H,6-9,20H2,1-2H3;1H
InChIKeyVSYIAXIRJZDFHK-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.59
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride (PubChem CID 120814129) has the molecular formula C17H23Cl2FN2O and a molecular weight of 361.29 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
PubChem CID120814129
Molecular FormulaC17H23Cl2FN2O
Molecular Weight361.29 g/mol
Exact Mass360.12
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2CC2c2c(F)cccc2Cl)CCC1N.Cl
InChIInChI=1S/C17H22ClFN2O.ClH/c1-17(2)9-21(7-6-14(17)20)16(22)11-8-10(11)15-12(18)4-3-5-13(15)19;/h3-5,10-11,14H,6-9,20H2,1-2H3;1H
InChIKeyVSYIAXIRJZDFHK-UHFFFAOYSA-N
XLogP3.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,3-dichlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120814867
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546451
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638871
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 119596306
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695295
(3aS,6aR)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682664
2-(2-chloro-6-fluorophenyl)cyclopropane-1-carboxylic acid
CID 43810289
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651721
[(1R,2R)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 136584811
[2-(2,6-difluorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539938

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride (CID 120814129) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride is CC1(C)CN(C(=O)C2CC2c2c(F)cccc2Cl)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride?
The InChIKey is VSYIAXIRJZDFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O.ClH/c1-17(2)9-21(7-6-14(17)20)16(22)11-8-10(11)15-12(18)4-3-5-13(15)19;/h3-5,10-11,14H,6-9,20H2,1-2H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride has a molecular weight of 361.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride is sourced from PubChem (CID 120814129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).