1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde

C21H21F3N2OS — CID 145422312

IUPAC1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CNc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)CCCCC1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)14-10-16(25-12-20(13-27)8-4-1-5-9-20)19-18(11-14)28-17-7-3-2-6-15(17)26-19/h2-3,6-7,10-11,13,25-26H,1,4-5,8-9,12H2
InChIKeyBUCYCISSCPXLTA-UHFFFAOYSA-N
MW406.47 g/mol
LogP6.47
Rot. Bonds4

About 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde

1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 145422312) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde
PubChem CID145422312
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC Name1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CNc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)CCCCC1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)14-10-16(25-12-20(13-27)8-4-1-5-9-20)19-18(11-14)28-17-7-3-2-6-15(17)26-19/h2-3,6-7,10-11,13,25-26H,1,4-5,8-9,12H2
InChIKeyBUCYCISSCPXLTA-UHFFFAOYSA-N
XLogP6.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde (CID 145422312) is 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde is O=CC1(CNc2cc(C(F)(F)F)cc3c2Nc2ccccc2S3)CCCCC1.
What is the InChIKey of 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is BUCYCISSCPXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c22-21(23,24)14-10-16(25-12-20(13-27)8-4-1-5-9-20)19-18(11-14)28-17-7-3-2-6-15(17)26-19/h2-3,6-7,10-11,13,25-26H,1,4-5,8-9,12H2.
What are the key properties of 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde?
1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 406.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 145422312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).