[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium

C13H20F3N4O+ — CID 7176627

IUPAC[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
SMILESO[C@H]1CCCC[C@@H]1[NH2+]CCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)11-5-6-18-12(20-11)19-8-7-17-9-3-1-2-4-10(9)21/h5-6,9-10,17,21H,1-4,7-8H2,(H,18,19,20)/p+1/t9-,10-/m0/s1
InChIKeyVNNCPRMYHRGUQU-UWVGGRQHSA-O
MW305.32 g/mol
LogP0.77
Rot. Bonds5

About [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium

[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium (PubChem CID 7176627) has the molecular formula C13H20F3N4O+ and a molecular weight of 305.32 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
PubChem CID7176627
Molecular FormulaC13H20F3N4O+
Molecular Weight305.32 g/mol
Exact Mass305.16
IUPAC Name[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
SMILESO[C@H]1CCCC[C@@H]1[NH2+]CCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)11-5-6-18-12(20-11)19-8-7-17-9-3-1-2-4-10(9)21/h5-6,9-10,17,21H,1-4,7-8H2,(H,18,19,20)/p+1/t9-,10-/m0/s1
InChIKeyVNNCPRMYHRGUQU-UWVGGRQHSA-O
XLogP0.77
TPSA74.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The IUPAC name of [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium (CID 7176627) is [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The canonical SMILES for [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium is O[C@H]1CCCC[C@@H]1[NH2+]CCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The InChIKey is VNNCPRMYHRGUQU-UWVGGRQHSA-O. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)11-5-6-18-12(20-11)19-8-7-17-9-3-1-2-4-10(9)21/h5-6,9-10,17,21H,1-4,7-8H2,(H,18,19,20)/p+1/t9-,10-/m0/s1.
What are the key properties of [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
[(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium has a molecular weight of 305.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxycyclohexyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 7176627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).