4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one

C19H26F3NOS — CID 123239254

IUPAC4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CCC(C)C1CCCCC1N
InChIInChI=1S/C19H26F3NOS/c1-12(14-5-3-4-6-16(14)23)7-10-17(24)15-9-8-13(19(20,21)22)11-18(15)25-2/h8-9,11-12,14,16H,3-7,10,23H2,1-2H3
InChIKeyUPXXEVAUZDKKIV-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.54
Rot. Bonds6

About 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one

4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 123239254) has the molecular formula C19H26F3NOS and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID123239254
Molecular FormulaC19H26F3NOS
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CCC(C)C1CCCCC1N
InChIInChI=1S/C19H26F3NOS/c1-12(14-5-3-4-6-16(14)23)7-10-17(24)15-9-8-13(19(20,21)22)11-18(15)25-2/h8-9,11-12,14,16H,3-7,10,23H2,1-2H3
InChIKeyUPXXEVAUZDKKIV-UHFFFAOYSA-N
XLogP5.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one (CID 123239254) is 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one is CSc1cc(C(F)(F)F)ccc1C(=O)CCC(C)C1CCCCC1N.
What is the InChIKey of 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is UPXXEVAUZDKKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NOS/c1-12(14-5-3-4-6-16(14)23)7-10-17(24)15-9-8-13(19(20,21)22)11-18(15)25-2/h8-9,11-12,14,16H,3-7,10,23H2,1-2H3.
What are the key properties of 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one?
4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 373.48 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 123239254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).