N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine

C23H27F3N2S — CID 152944561

IUPACN-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESNCCC1CCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1
InChIInChI=1S/C23H27F3N2S/c24-23(25,26)18-12-20(28-14-16-7-5-15(6-8-16)9-10-27)19-11-17-3-1-2-4-21(17)29-22(19)13-18/h1-4,12-13,15-16,28H,5-11,14,27H2
InChIKeyUNMJOYSHXWUOGH-UHFFFAOYSA-N
MW420.54 g/mol
LogP6.33
Rot. Bonds5

About N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine

N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine (PubChem CID 152944561) has the molecular formula C23H27F3N2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
PubChem CID152944561
Molecular FormulaC23H27F3N2S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESNCCC1CCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1
InChIInChI=1S/C23H27F3N2S/c24-23(25,26)18-12-20(28-14-16-7-5-15(6-8-16)9-10-27)19-11-17-3-1-2-4-21(17)29-22(19)13-18/h1-4,12-13,15-16,28H,5-11,14,27H2
InChIKeyUNMJOYSHXWUOGH-UHFFFAOYSA-N
XLogP6.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 159174464
N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 162233727
N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 159040671
N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 161336311
N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
CID 157194540
N-(2-aminoethyl)-N'-[7-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]propane-1,3-diamine
CID 159900270
N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 163641073
N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
CID 153032172
2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
CID 169427042
tert-butyl N-[3-[3-[[[3-(trifluoromethyl)-10H-phenothiazin-1-yl]amino]methyl]cyclohexyl]propyl]carbamate
CID 139362536
3-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 103269807

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The IUPAC name of N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine (CID 152944561) is N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine.
What is the SMILES notation for N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The canonical SMILES for N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine is NCCC1CCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1.
What is the InChIKey of N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The InChIKey is UNMJOYSHXWUOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2S/c24-23(25,26)18-12-20(28-14-16-7-5-15(6-8-16)9-10-27)19-11-17-3-1-2-4-21(17)29-22(19)13-18/h1-4,12-13,15-16,28H,5-11,14,27H2.
What are the key properties of N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine has a molecular weight of 420.54 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine is sourced from PubChem (CID 152944561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).