(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol

C14H27F3N2O2 — CID 70047402

IUPAC(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(F)C(F)F
InChIInChI=1S/C14H27F3N2O2/c1-19(14(17)13(15)16)8-11(20)12(21)10(18)7-9-5-3-2-4-6-9/h9-14,20-21H,2-8,18H2,1H3/t10-,11-,12+,14?/m0/s1
InChIKeyQXAKTGDAOCIWSJ-MPTWLBLNSA-N
MW312.38 g/mol
LogP1.50
Rot. Bonds8

About (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol

(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol (PubChem CID 70047402) has the molecular formula C14H27F3N2O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
PubChem CID70047402
Molecular FormulaC14H27F3N2O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(F)C(F)F
InChIInChI=1S/C14H27F3N2O2/c1-19(14(17)13(15)16)8-11(20)12(21)10(18)7-9-5-3-2-4-6-9/h9-14,20-21H,2-8,18H2,1H3/t10-,11-,12+,14?/m0/s1
InChIKeyQXAKTGDAOCIWSJ-MPTWLBLNSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol with MolForge

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Related Compounds

(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656
2,5-Diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18939543
5-Amino-6-cyclohexyl-1,1,1,2,2-pentafluorohexane-3,4-diol
CID 19391141
(4R,5S)-5-amino-6-cyclohexyl-1,1,1,2,2-pentafluorohexane-3,4-diol
CID 22855346
4-Amino-5-cyclohexyl-1-[ethyl(methyl)amino]-1,1,2-trifluoropentane-2,3-diol
CID 54256197
(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol
CID 57282119
(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4,4-difluorocyclohexyl)butane-1,2-diol
CID 57305019
(3R,4S)-4-amino-5-cyclohexyl-1-(dimethylamino)-2,2-difluoropentan-3-ol
CID 67807670
(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,1,2-trifluoroethyl)amino]pentane-2,3-diol
CID 70047398
4-Amino-5-cyclohexyl-5-[methyl(2,2,2-trifluoroethyl)amino]pentane-2,3-diol
CID 70048102
4-Amino-5-cyclohexyl-1-(2,3,3-trifluoropropylamino)pentane-2,3-diol
CID 70048103
2-Amino-1-cyclohexyl-7,7,7-trifluoro-5-(methylamino)heptane-3,4-diol
CID 70048104

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol (CID 70047402) is (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol is CN(C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1)C(F)C(F)F.
What is the InChIKey of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The InChIKey is QXAKTGDAOCIWSJ-MPTWLBLNSA-N. The full InChI is InChI=1S/C14H27F3N2O2/c1-19(14(17)13(15)16)8-11(20)12(21)10(18)7-9-5-3-2-4-6-9/h9-14,20-21H,2-8,18H2,1H3/t10-,11-,12+,14?/m0/s1.
What are the key properties of (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
(2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol has a molecular weight of 312.38 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-amino-5-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol is sourced from PubChem (CID 70047402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).