trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid

C13H25F3N2O3S — CID 46176570

IUPACtrans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid
SMILESN[C@@H]1CCCC[C@H]1NC1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H24N2.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h10-12,14H,1-9,13H2;(H,5,6,7)/t11-,12-;/m1./s1
InChIKeyOYKGCXNPMCYHPD-MNMPKAIFSA-N
MW346.42 g/mol
LogP2.57
Rot. Bonds2

About trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid

trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid (PubChem CID 46176570) has the molecular formula C13H25F3N2O3S and a molecular weight of 346.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid
PubChem CID46176570
Molecular FormulaC13H25F3N2O3S
Molecular Weight346.42 g/mol
Exact Mass346.15
IUPAC Nametrans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid
SMILESN[C@@H]1CCCC[C@H]1NC1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H24N2.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h10-12,14H,1-9,13H2;(H,5,6,7)/t11-,12-;/m1./s1
InChIKeyOYKGCXNPMCYHPD-MNMPKAIFSA-N
XLogP2.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-N-cyclopentylcycloheptane-1,2-diamine
CID 82933043
N-[(1R,2R)-2-aminocyclohexyl]-1,1,1-trifluoromethanesulfonamide;benzene;ruthenium
CID 87792256
1-(2-aminocyclohexyl)-3-cyclohexylurea
CID 61036875
2-(cycloheptylamino)cyclopentane-1-carboxamide
CID 104587509
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
trans-(1R,2R)-2-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexane-1,2-diamine
CID 102725003
N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
CID 175379057
carbanide;bis(cyclopentane);bis(trifluoromethanesulfonic acid);vanadium(2+)
CID 162298003
trans-(1R,2R)-2-(cyclopentylamino)cycloheptan-1-ol
CID 93383696
N-[(1R,2R)-2-aminocyclohexyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310467
N-[(1R,2R)-2-aminocyclohexyl]-3,3,3-trifluoropropanamide
CID 93451955
N-(2-aminocyclohexyl)-1,1,1-trichloromethanesulfonamide
CID 18350596

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid?
The IUPAC name of trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid (CID 46176570) is trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid.
What is the SMILES notation for trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid?
The canonical SMILES for trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid is N[C@@H]1CCCC[C@H]1NC1CCCCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid?
The InChIKey is OYKGCXNPMCYHPD-MNMPKAIFSA-N. The full InChI is InChI=1S/C12H24N2.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h10-12,14H,1-9,13H2;(H,5,6,7)/t11-,12-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid?
trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid has a molecular weight of 346.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-cyclohexylcyclohexane-1,2-diamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 46176570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).