N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide

C14H11F6NOS — CID 126820240

IUPACN-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide
SMILESC#CCC(CC(F)(F)F)NC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H11F6NOS/c1-2-4-10(8-13(15,16)17)21-12(22)9-5-3-6-11(7-9)23-14(18,19)20/h1,3,5-7,10H,4,8H2,(H,21,22)
InChIKeyCDRRDSZYAIRDTB-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.37
Rot. Bonds5

About N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide

N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide (PubChem CID 126820240) has the molecular formula C14H11F6NOS and a molecular weight of 355.30 g/mol. Its IUPAC name is N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide
PubChem CID126820240
Molecular FormulaC14H11F6NOS
Molecular Weight355.30 g/mol
Exact Mass355.05
IUPAC NameN-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide
SMILESC#CCC(CC(F)(F)F)NC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H11F6NOS/c1-2-4-10(8-13(15,16)17)21-12(22)9-5-3-6-11(7-9)23-14(18,19)20/h1,3,5-7,10H,4,8H2,(H,21,22)
InChIKeyCDRRDSZYAIRDTB-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-ynyl-3-(trifluoromethylsulfanyl)benzamide
CID 154764718
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide
CID 125420216
N-methoxy-N-methyl-3-(trifluoromethylsulfanyl)benzamide
CID 58962540
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
3-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854865
1-(4-chlorophenyl)-N-(1,1,1-trifluorohex-5-yn-3-yl)cyclopropane-1-carboxamide
CID 154764723
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
3-hydroxy-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 17393067
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide
CID 11523522
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865

Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide (CID 126820240) is N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide is C#CCC(CC(F)(F)F)NC(=O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide?
The InChIKey is CDRRDSZYAIRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NOS/c1-2-4-10(8-13(15,16)17)21-12(22)9-5-3-6-11(7-9)23-14(18,19)20/h1,3,5-7,10H,4,8H2,(H,21,22).
What are the key properties of N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide?
N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide has a molecular weight of 355.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluorohex-5-yn-3-yl)-3-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 126820240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).