cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine

C22H28F3N3OS — CID 145422320

IUPACcyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
SMILESCN.CNc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2.O=CC1CCCCC1
InChIInChI=1S/C14H11F3N2S.C7H12O.CH5N/c1-18-10-6-8(14(15,16)17)7-12-13(10)19-9-4-2-3-5-11(9)20-12;8-6-7-4-2-1-3-5-7;1-2/h2-7,18-19H,1H3;6-7H,1-5H2;2H2,1H3
InChIKeyXXBWCBLRNWCZSE-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.30
Rot. Bonds2

About cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine

cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine (PubChem CID 145422320) has the molecular formula C22H28F3N3OS and a molecular weight of 439.55 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
PubChem CID145422320
Molecular FormulaC22H28F3N3OS
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Namecyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
SMILESCN.CNc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2.O=CC1CCCCC1
InChIInChI=1S/C14H11F3N2S.C7H12O.CH5N/c1-18-10-6-8(14(15,16)17)7-12-13(10)19-9-4-2-3-5-11(9)20-12;8-6-7-4-2-1-3-5-7;1-2/h2-7,18-19H,1H3;6-7H,1-5H2;2H2,1H3
InChIKeyXXBWCBLRNWCZSE-UHFFFAOYSA-N
XLogP6.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The IUPAC name of cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine (CID 145422320) is cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine.
What is the SMILES notation for cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The canonical SMILES for cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine is CN.CNc1cc(C(F)(F)F)cc2c1Nc1ccccc1S2.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The InChIKey is XXBWCBLRNWCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S.C7H12O.CH5N/c1-18-10-6-8(14(15,16)17)7-12-13(10)19-9-4-2-3-5-11(9)20-12;8-6-7-4-2-1-3-5-7;1-2/h2-7,18-19H,1H3;6-7H,1-5H2;2H2,1H3.
What are the key properties of cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine has a molecular weight of 439.55 g/mol, XLogP of 6.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;methanamine;N-methyl-3-(trifluoromethyl)-10H-phenothiazin-1-amine is sourced from PubChem (CID 145422320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).