(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

C14H18ClF3N2OS — CID 120570699

IUPAC(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1C.Cl
InChIInChI=1S/C14H17F3N2OS.ClH/c1-9-10(2)19(8-7-18-9)13(20)11-3-5-12(6-4-11)21-14(15,16)17;/h3-6,9-10,18H,7-8H2,1-2H3;1H
InChIKeyLDSIGLXSLSFZRZ-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.54
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (PubChem CID 120570699) has the molecular formula C14H18ClF3N2OS and a molecular weight of 354.83 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
PubChem CID120570699
Molecular FormulaC14H18ClF3N2OS
Molecular Weight354.83 g/mol
Exact Mass354.08
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1C.Cl
InChIInChI=1S/C14H17F3N2OS.ClH/c1-9-10(2)19(8-7-18-9)13(20)11-3-5-12(6-4-11)21-14(15,16)17;/h3-6,9-10,18H,7-8H2,1-2H3;1H
InChIKeyLDSIGLXSLSFZRZ-UHFFFAOYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571764
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 120570068
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
CID 120571397
[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572482
(2,3-dimethylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 120571831
(2,3-dimethylpiperazin-1-yl)-(3-iodo-4-methylphenyl)methanone
CID 120570666

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride (CID 120570699) is (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is CC1NCCN(C(=O)c2ccc(SC(F)(F)F)cc2)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
The InChIKey is LDSIGLXSLSFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS.ClH/c1-9-10(2)19(8-7-18-9)13(20)11-3-5-12(6-4-11)21-14(15,16)17;/h3-6,9-10,18H,7-8H2,1-2H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120570699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).