2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid

C15H21F3N2O3S — CID 53349206

IUPAC2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid
SMILESC/C(=N\C1CCCCC1)c1ccccc1N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H20N2.CHF3O3S/c1-11(13-9-5-6-10-14(13)15)16-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h5-6,9-10,12H,2-4,7-8,15H2,1H3;(H,5,6,7)/b16-11+;
InChIKeyXNMMLMHBIZRIOL-YFMOEUEHSA-N
MW366.41 g/mol
LogP3.80
Rot. Bonds2

About 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid

2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid (PubChem CID 53349206) has the molecular formula C15H21F3N2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid
PubChem CID53349206
Molecular FormulaC15H21F3N2O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid
SMILESC/C(=N\C1CCCCC1)c1ccccc1N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C14H20N2.CHF3O3S/c1-11(13-9-5-6-10-14(13)15)16-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h5-6,9-10,12H,2-4,7-8,15H2,1H3;(H,5,6,7)/b16-11+;
InChIKeyXNMMLMHBIZRIOL-YFMOEUEHSA-N
XLogP3.80
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid?
The IUPAC name of 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid (CID 53349206) is 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid is C/C(=N\C1CCCCC1)c1ccccc1N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid?
The InChIKey is XNMMLMHBIZRIOL-YFMOEUEHSA-N. The full InChI is InChI=1S/C14H20N2.CHF3O3S/c1-11(13-9-5-6-10-14(13)15)16-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h5-6,9-10,12H,2-4,7-8,15H2,1H3;(H,5,6,7)/b16-11+;.
What are the key properties of 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid?
2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid has a molecular weight of 366.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclohexyl-C-methylcarbonimidoyl)aniline;trifluoromethanesulfonic acid is sourced from PubChem (CID 53349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).