N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide

C15H11F6NO2S — CID 177273613

IUPACN-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C1C=C(NC(=O)c2ccc(SC(F)(F)F)cc2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H11F6NO2S/c16-14(17,18)9-5-10(7-11(23)6-9)22-13(24)8-1-3-12(4-2-8)25-15(19,20)21/h1-4,7,9H,5-6H2,(H,22,24)
InChIKeyUFGHMVXYUCMRKU-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.45
Rot. Bonds3

About N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 177273613) has the molecular formula C15H11F6NO2S and a molecular weight of 383.31 g/mol. Its IUPAC name is N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID177273613
Molecular FormulaC15H11F6NO2S
Molecular Weight383.31 g/mol
Exact Mass383.04
IUPAC NameN-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESO=C1C=C(NC(=O)c2ccc(SC(F)(F)F)cc2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H11F6NO2S/c16-14(17,18)9-5-10(7-11(23)6-9)22-13(24)8-1-3-12(4-2-8)25-15(19,20)21/h1-4,7,9H,5-6H2,(H,22,24)
InChIKeyUFGHMVXYUCMRKU-UHFFFAOYSA-N
XLogP4.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 177273613) is N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide is O=C1C=C(NC(=O)c2ccc(SC(F)(F)F)cc2)CC(C(F)(F)F)C1.
What is the InChIKey of N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is UFGHMVXYUCMRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO2S/c16-14(17,18)9-5-10(7-11(23)6-9)22-13(24)8-1-3-12(4-2-8)25-15(19,20)21/h1-4,7,9H,5-6H2,(H,22,24).
What are the key properties of N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 383.31 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 177273613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).