[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride

C14H19Cl2F3N2O2S — CID 119984863

IUPAC[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C1CN.Cl
InChIInChI=1S/C14H18ClF3N2O2S.ClH/c1-9-3-2-6-20(12(9)8-19)23(21,22)13-5-4-10(15)7-11(13)14(16,17)18;/h4-5,7,9,12H,2-3,6,8,19H2,1H3;1H
InChIKeyNKEFGDVNUXRKSR-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.53
Rot. Bonds3

About [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride

[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride (PubChem CID 119984863) has the molecular formula C14H19Cl2F3N2O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
PubChem CID119984863
Molecular FormulaC14H19Cl2F3N2O2S
Molecular Weight407.29 g/mol
Exact Mass406.05
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C1CN.Cl
InChIInChI=1S/C14H18ClF3N2O2S.ClH/c1-9-3-2-6-20(12(9)8-19)23(21,22)13-5-4-10(15)7-11(13)14(16,17)18;/h4-5,7,9,12H,2-3,6,8,19H2,1H3;1H
InChIKeyNKEFGDVNUXRKSR-UHFFFAOYSA-N
XLogP3.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984801
[1-(2,4-difluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984795
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718961
[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984944
[1-(2,5-dimethylfuran-3-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 102553899
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17486260
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 107328297
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982070
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990512

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride (CID 119984863) is [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride is CC1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C1CN.Cl.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is NKEFGDVNUXRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2S.ClH/c1-9-3-2-6-20(12(9)8-19)23(21,22)13-5-4-10(15)7-11(13)14(16,17)18;/h4-5,7,9,12H,2-3,6,8,19H2,1H3;1H.
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 407.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).