4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol

C12H21F3N2OS — CID 75378829

IUPAC4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol
SMILESOC1(CNC2CCN(CC(F)(F)F)C2)CCSCC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(7-17)16-8-11(18)2-5-19-6-3-11/h10,16,18H,1-9H2
InChIKeyZXFVEUWJLHGXHW-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.47
Rot. Bonds4

About 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol

4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol (PubChem CID 75378829) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol
PubChem CID75378829
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol
SMILESOC1(CNC2CCN(CC(F)(F)F)C2)CCSCC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(7-17)16-8-11(18)2-5-19-6-3-11/h10,16,18H,1-9H2
InChIKeyZXFVEUWJLHGXHW-UHFFFAOYSA-N
XLogP1.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol with MolForge

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Related Compounds

4-methyl-1-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 65117458
N-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;dihydrochloride
CID 122156751
(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
CID 97055622
(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
CID 100702160
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
N-(1,3-oxazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 167784712
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
N'-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111085552
4-[[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]amino]methyl]thian-4-ol
CID 110010698
(3S)-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 122495210
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
4-methyl-1-[(thian-4-ylamino)methyl]cyclohexan-1-ol
CID 65117892

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol?
The IUPAC name of 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol (CID 75378829) is 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol is OC1(CNC2CCN(CC(F)(F)F)C2)CCSCC1.
What is the InChIKey of 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol?
The InChIKey is ZXFVEUWJLHGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c13-12(14,15)9-17-4-1-10(7-17)16-8-11(18)2-5-19-6-3-11/h10,16,18H,1-9H2.
What are the key properties of 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol?
4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol has a molecular weight of 298.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]thian-4-ol is sourced from PubChem (CID 75378829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).