(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C14H25F3N2OS — CID 124856064

IUPAC(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2OS/c1-2-21(20)13-6-4-3-5-12(13)18-11-7-8-19(9-11)10-14(15,16)17/h11-13,18H,2-10H2,1H3/t11-,12+,13+,21-/m0/s1
InChIKeyDSVAMUQJYXAJQU-KDRJOKAESA-N
MW326.43 g/mol
LogP2.29
Rot. Bonds5

About (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 124856064) has the molecular formula C14H25F3N2OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID124856064
Molecular FormulaC14H25F3N2OS
Molecular Weight326.43 g/mol
Exact Mass326.16
IUPAC Name(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H25F3N2OS/c1-2-21(20)13-6-4-3-5-12(13)18-11-7-8-19(9-11)10-14(15,16)17/h11-13,18H,2-10H2,1H3/t11-,12+,13+,21-/m0/s1
InChIKeyDSVAMUQJYXAJQU-KDRJOKAESA-N
XLogP2.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine with MolForge

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Related Compounds

ethyl 4-[(2-ethylsulfinylcyclohexyl)amino]piperidine-1-carboxylate
CID 84593584
N-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;dihydrochloride
CID 122156751
(3S)-1-(2-methoxyethyl)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-3-amine
CID 124859703
N-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1H-inden-2-amine
CID 124736682
N-ethyl-2-ethylsulfinylcyclohexan-1-amine
CID 64651715
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
(3R)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-methylpiperidine-1-carboxamide
CID 124840665
(3S)-N-[(1S,2R)-2-[(R)-ethylsulfinyl]cyclohexyl]-3-methylpiperidine-1-carboxamide
CID 96995662
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
N-ethoxy-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 82709542
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 124856064) is (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is CC[S@](=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is DSVAMUQJYXAJQU-KDRJOKAESA-N. The full InChI is InChI=1S/C14H25F3N2OS/c1-2-21(20)13-6-4-3-5-12(13)18-11-7-8-19(9-11)10-14(15,16)17/h11-13,18H,2-10H2,1H3/t11-,12+,13+,21-/m0/s1.
What are the key properties of (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 326.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 124856064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).