12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide

C26H41F3N2O2S — CID 143655225

IUPAC12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide
SMILESCCCCSCCCCCCCCCCC(C)(C)O.N#Cc1ccc(NC=O)cc1C(F)(F)F
InChIInChI=1S/C17H36OS.C9H5F3N2O/c1-4-5-15-19-16-13-11-9-7-6-8-10-12-14-17(2,3)18;10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h18H,4-16H2,1-3H3;1-3,5H,(H,14,15)
InChIKeyPNYWYDHOEHCKHL-UHFFFAOYSA-N
MW502.69 g/mol
LogP7.95
Rot. Bonds16

About 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide

12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide (PubChem CID 143655225) has the molecular formula C26H41F3N2O2S and a molecular weight of 502.69 g/mol. Its IUPAC name is 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Name12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide
PubChem CID143655225
Molecular FormulaC26H41F3N2O2S
Molecular Weight502.69 g/mol
Exact Mass502.28
IUPAC Name12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide
SMILESCCCCSCCCCCCCCCCC(C)(C)O.N#Cc1ccc(NC=O)cc1C(F)(F)F
InChIInChI=1S/C17H36OS.C9H5F3N2O/c1-4-5-15-19-16-13-11-9-7-6-8-10-12-14-17(2,3)18;10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h18H,4-16H2,1-3H3;1-3,5H,(H,14,15)
InChIKeyPNYWYDHOEHCKHL-UHFFFAOYSA-N
XLogP7.95
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-11-pentylsulfonylundecanamide
CID 71103508
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[methyl-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]amino]propanamide
CID 87719190
methylsulfonyl 2-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methylundecanoate
CID 87719620
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
[1-[4-cyano-3-(trifluoromethyl)anilino]-10-hydroxy-10-methyl-11-oxoundecyl] methanesulfonate
CID 87718882
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891

Frequently Asked Questions

What is the IUPAC name of 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide?
The IUPAC name of 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide (CID 143655225) is 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide is CCCCSCCCCCCCCCCC(C)(C)O.N#Cc1ccc(NC=O)cc1C(F)(F)F.
What is the InChIKey of 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide?
The InChIKey is PNYWYDHOEHCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36OS.C9H5F3N2O/c1-4-5-15-19-16-13-11-9-7-6-8-10-12-14-17(2,3)18;10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h18H,4-16H2,1-3H3;1-3,5H,(H,14,15).
What are the key properties of 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide?
12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide has a molecular weight of 502.69 g/mol, XLogP of 7.95, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butylsulfanyl-2-methyldodecan-2-ol;N-[4-cyano-3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 143655225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).