(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol

C12H23F3N2O — CID 97055502

IUPAC(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol
SMILESCC(C)(C)[C@H](O)CN[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-11(2,3)10(18)6-16-9-4-5-17(7-9)8-12(13,14)15/h9-10,16,18H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyLENAEGRRZFUAMQ-NXEZZACHSA-N
MW268.32 g/mol
LogP1.62
Rot. Bonds4

About (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol

(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol (PubChem CID 97055502) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol
PubChem CID97055502
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol
SMILESCC(C)(C)[C@H](O)CN[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2O/c1-11(2,3)10(18)6-16-9-4-5-17(7-9)8-12(13,14)15/h9-10,16,18H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyLENAEGRRZFUAMQ-NXEZZACHSA-N
XLogP1.62
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol with MolForge

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Related Compounds

4-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pentan-3-ol
CID 71921429
4-Amino-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolidin-3-ol
CID 117706288
2-[[1-(1,1,1-Trifluoropropan-2-yl)pyrrolidin-3-yl]amino]ethanol
CID 117709661
4-Amino-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-ol
CID 117709673
2-methyl-1-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 171505326
1,1,1-Trifluoro-3-[(2-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]propan-2-ol
CID 172205616
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-3-ol
CID 172335386
[1-Propan-2-yl-3-(2,2,2-trifluoroethylamino)pyrrolidin-3-yl]methanol
CID 61979182
1-(3-Amino-1,1,1-trifluoropentan-2-yl)pyrrolidin-3-ol
CID 62943744
1-(3-Amino-1,1,1-trifluorobutan-2-yl)pyrrolidin-3-ol
CID 62943745
4-[Methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-3-ol
CID 63703144
4-[Ethyl(2,2,2-trifluoroethyl)amino]pyrrolidin-3-ol
CID 63703949

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol?
The IUPAC name of (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol (CID 97055502) is (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol?
The canonical SMILES for (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol is CC(C)(C)[C@H](O)CN[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol?
The InChIKey is LENAEGRRZFUAMQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-11(2,3)10(18)6-16-9-4-5-17(7-9)8-12(13,14)15/h9-10,16,18H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol?
(2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol has a molecular weight of 268.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butan-2-ol is sourced from PubChem (CID 97055502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).