[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine

C9H17F3N2O2S — CID 83068679

IUPAC[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-7,13H2
InChIKeyXKJMVRORWOSSSL-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.08
Rot. Bonds5

About [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine

[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine (PubChem CID 83068679) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine
PubChem CID83068679
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-7,13H2
InChIKeyXKJMVRORWOSSSL-UHFFFAOYSA-N
XLogP1.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine (CID 83068679) is [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine is NCC1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine?
The InChIKey is XKJMVRORWOSSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c10-9(11,12)4-2-6-17(15,16)14-5-1-3-8(14)7-13/h8H,1-7,13H2.
What are the key properties of [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine?
[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine has a molecular weight of 274.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 83068679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).