[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C12H15Cl2F3N2O2S — CID 119971920

IUPAC[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c13-11-2-1-9(5-10(11)12(14,15)16)21(19,20)18-4-3-8(6-17)7-18;/h1-2,5,8H,3-4,6-7,17H2;1H
InChIKeyKOLQOUVXCQIYIT-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.75
Rot. Bonds3

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

[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 119971920) has the molecular formula C12H15Cl2F3N2O2S and a molecular weight of 379.23 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID119971920
Molecular FormulaC12H15Cl2F3N2O2S
Molecular Weight379.23 g/mol
Exact Mass378.02
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C12H14ClF3N2O2S.ClH/c13-11-2-1-9(5-10(11)12(14,15)16)21(19,20)18-4-3-8(6-17)7-18;/h1-2,5,8H,3-4,6-7,17H2;1H
InChIKeyKOLQOUVXCQIYIT-UHFFFAOYSA-N
XLogP2.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984003
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972159
[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 124591893
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 119971920) is [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is KOLQOUVXCQIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S.ClH/c13-11-2-1-9(5-10(11)12(14,15)16)21(19,20)18-4-3-8(6-17)7-18;/h1-2,5,8H,3-4,6-7,17H2;1H.
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 379.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 119971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).