(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

C10H12ClF3N2O2S — CID 120712583

IUPAC(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C10H11F3N2O2S.ClH/c11-7-1-2-8(10(13)9(7)12)18(16,17)15-4-3-6(14)5-15;/h1-2,6H,3-5,14H2;1H/t6-;/m0./s1
InChIKeyMHTNBFLQVKKOBC-RGMNGODLSA-N
MW316.73 g/mol
LogP1.25
Rot. Bonds2

About (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride

(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 120712583) has the molecular formula C10H12ClF3N2O2S and a molecular weight of 316.73 g/mol. Its IUPAC name is (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID120712583
Molecular FormulaC10H12ClF3N2O2S
Molecular Weight316.73 g/mol
Exact Mass316.03
IUPAC Name(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C10H11F3N2O2S.ClH/c11-7-1-2-8(10(13)9(7)12)18(16,17)15-4-3-6(14)5-15;/h1-2,6H,3-5,14H2;1H/t6-;/m0./s1
InChIKeyMHTNBFLQVKKOBC-RGMNGODLSA-N
XLogP1.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926596
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
CID 114960919
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666
1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971709
(3R)-1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 120706863

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride (CID 120712583) is (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is MHTNBFLQVKKOBC-RGMNGODLSA-N. The full InChI is InChI=1S/C10H11F3N2O2S.ClH/c11-7-1-2-8(10(13)9(7)12)18(16,17)15-4-3-6(14)5-15;/h1-2,6H,3-5,14H2;1H/t6-;/m0./s1.
What are the key properties of (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride?
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 316.73 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120712583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).