(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol

C14H27F3N2O — CID 134429486

IUPAC(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(C[C@H](O)C(F)(F)F)[C@H]1CCCC[C@@H]1NC(C)(C)C
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)18-10-7-5-6-8-11(10)19(4)9-12(20)14(15,16)17/h10-12,18,20H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyKZEOYNRVBRFNDN-SRVKXCTJSA-N
MW296.38 g/mol
LogP2.54
Rot. Bonds4

About (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 134429486) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID134429486
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Name(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(C[C@H](O)C(F)(F)F)[C@H]1CCCC[C@@H]1NC(C)(C)C
InChIInChI=1S/C14H27F3N2O/c1-13(2,3)18-10-7-5-6-8-11(10)19(4)9-12(20)14(15,16)17/h10-12,18,20H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyKZEOYNRVBRFNDN-SRVKXCTJSA-N
XLogP2.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol (CID 134429486) is (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol is CN(C[C@H](O)C(F)(F)F)[C@H]1CCCC[C@@H]1NC(C)(C)C.
What is the InChIKey of (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KZEOYNRVBRFNDN-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-13(2,3)18-10-7-5-6-8-11(10)19(4)9-12(20)14(15,16)17/h10-12,18,20H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 296.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S,2S)-2-(tert-butylamino)cyclohexyl]-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 134429486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).