N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine

C21H22BrF3N2S — CID 162233727

IUPACN-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESNC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)C1
InChIInChI=1S/C21H22BrF3N2S/c22-15-5-4-13-7-17-18(27-11-12-2-1-3-16(26)6-12)8-14(21(23,24)25)9-20(17)28-19(13)10-15/h4-5,8-10,12,16,27H,1-3,6-7,11,26H2
InChIKeyZVUBSZNKTVJHRW-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.45
Rot. Bonds3

About N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine

N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine (PubChem CID 162233727) has the molecular formula C21H22BrF3N2S and a molecular weight of 471.39 g/mol. Its IUPAC name is N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine.

Molecular Properties

Compound NameN-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine
PubChem CID162233727
Molecular FormulaC21H22BrF3N2S
Molecular Weight471.39 g/mol
Exact Mass470.06
IUPAC NameN-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESNC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)C1
InChIInChI=1S/C21H22BrF3N2S/c22-15-5-4-13-7-17-18(27-11-12-2-1-3-16(26)6-12)8-14(21(23,24)25)9-20(17)28-19(13)10-15/h4-5,8-10,12,16,27H,1-3,6-7,11,26H2
InChIKeyZVUBSZNKTVJHRW-UHFFFAOYSA-N
XLogP6.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The IUPAC name of N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine (CID 162233727) is N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine.
What is the SMILES notation for N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The canonical SMILES for N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine is NC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)C1.
What is the InChIKey of N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The InChIKey is ZVUBSZNKTVJHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N2S/c22-15-5-4-13-7-17-18(27-11-12-2-1-3-16(26)6-12)8-14(21(23,24)25)9-20(17)28-19(13)10-15/h4-5,8-10,12,16,27H,1-3,6-7,11,26H2.
What are the key properties of N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine has a molecular weight of 471.39 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine is sourced from PubChem (CID 162233727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).