N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide

C17H22F3NOS — CID 123562484

IUPACN-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H22F3NOS/c1-2-15(16(22)21-13-8-4-3-5-9-13)23-14-10-6-7-12(11-14)17(18,19)20/h6-7,10-11,13,15H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyDYVPCBAEIXQDCV-UHFFFAOYSA-N
MW345.43 g/mol
LogP5.03
Rot. Bonds5

About N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide

N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide (PubChem CID 123562484) has the molecular formula C17H22F3NOS and a molecular weight of 345.43 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide
PubChem CID123562484
Molecular FormulaC17H22F3NOS
Molecular Weight345.43 g/mol
Exact Mass345.14
IUPAC NameN-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H22F3NOS/c1-2-15(16(22)21-13-8-4-3-5-9-13)23-14-10-6-7-12(11-14)17(18,19)20/h6-7,10-11,13,15H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyDYVPCBAEIXQDCV-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 4449807
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
N-(4-fluorobenzyl)-2-[(4-methylphenyl)thio]propanamide
CID 2977027
3-[(3-fluorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 5055551
N-butyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2886275
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-Phenethyl-2-phenylsulfanyl-acetamide
CID 846686
3-[(4-methylphenyl)sulfanyl]-N-(propan-2-yl)propanamide
CID 848239
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]acetamide
CID 2175467

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide?
The IUPAC name of N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide (CID 123562484) is N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide.
What is the SMILES notation for N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide?
The canonical SMILES for N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide is CCC(Sc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide?
The InChIKey is DYVPCBAEIXQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NOS/c1-2-15(16(22)21-13-8-4-3-5-9-13)23-14-10-6-7-12(11-14)17(18,19)20/h6-7,10-11,13,15H,2-5,8-9H2,1H3,(H,21,22).
What are the key properties of N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide?
N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide has a molecular weight of 345.43 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-(trifluoromethyl)phenyl]sulfanylbutanamide is sourced from PubChem (CID 123562484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).