(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine

C12H23F3N2S — CID 112737310

IUPAC(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@@H](N)CN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C12H23F3N2S/c1-11(2)10(12(13,14)15)4-6-17(11)8-9(16)5-7-18-3/h9-10H,4-8,16H2,1-3H3/t9-,10?/m1/s1
InChIKeyZGMVQBSQYQDECW-YHMJZVADSA-N
MW284.39 g/mol
LogP2.73
Rot. Bonds5

About (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine

(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine (PubChem CID 112737310) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine
PubChem CID112737310
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@@H](N)CN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C12H23F3N2S/c1-11(2)10(12(13,14)15)4-6-17(11)8-9(16)5-7-18-3/h9-10H,4-8,16H2,1-3H3/t9-,10?/m1/s1
InChIKeyZGMVQBSQYQDECW-YHMJZVADSA-N
XLogP2.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine (CID 112737310) is (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine is CSCC[C@@H](N)CN1CCC(C(F)(F)F)C1(C)C.
What is the InChIKey of (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine?
The InChIKey is ZGMVQBSQYQDECW-YHMJZVADSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-11(2)10(12(13,14)15)4-6-17(11)8-9(16)5-7-18-3/h9-10H,4-8,16H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine?
(2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine has a molecular weight of 284.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112737310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).