N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine

C21H23F3N2S — CID 159174464

IUPACN-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESN[C@@H]1CCC[C@@H](CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)C1
InChIInChI=1S/C21H23F3N2S/c22-21(23,24)15-10-18(26-12-13-4-3-6-16(25)8-13)17-9-14-5-1-2-7-19(14)27-20(17)11-15/h1-2,5,7,10-11,13,16,26H,3-4,6,8-9,12,25H2/t13-,16-/m1/s1
InChIKeyKMCHZLWJQYUODA-CZUORRHYSA-N
MW392.49 g/mol
LogP5.69
Rot. Bonds3

About N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine

N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine (PubChem CID 159174464) has the molecular formula C21H23F3N2S and a molecular weight of 392.49 g/mol. Its IUPAC name is N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine.

Molecular Properties

Compound NameN-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
PubChem CID159174464
Molecular FormulaC21H23F3N2S
Molecular Weight392.49 g/mol
Exact Mass392.15
IUPAC NameN-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESN[C@@H]1CCC[C@@H](CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)C1
InChIInChI=1S/C21H23F3N2S/c22-21(23,24)15-10-18(26-12-13-4-3-6-16(25)8-13)17-9-14-5-1-2-7-19(14)27-20(17)11-15/h1-2,5,7,10-11,13,16,26H,3-4,6,8-9,12,25H2/t13-,16-/m1/s1
InChIKeyKMCHZLWJQYUODA-CZUORRHYSA-N
XLogP5.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The IUPAC name of N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine (CID 159174464) is N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine.
What is the SMILES notation for N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The canonical SMILES for N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine is N[C@@H]1CCC[C@@H](CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)C1.
What is the InChIKey of N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The InChIKey is KMCHZLWJQYUODA-CZUORRHYSA-N. The full InChI is InChI=1S/C21H23F3N2S/c22-21(23,24)15-10-18(26-12-13-4-3-6-16(25)8-13)17-9-14-5-1-2-7-19(14)27-20(17)11-15/h1-2,5,7,10-11,13,16,26H,3-4,6,8-9,12,25H2/t13-,16-/m1/s1.
What are the key properties of N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine has a molecular weight of 392.49 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine is sourced from PubChem (CID 159174464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).