[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate

C14H10F6N2OS — CID 59529845

IUPAC[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate
SMILESN#CSc1cc(CNC(=O)C2(C(F)(F)F)CC2)ccc1C(F)(F)F
InChIInChI=1S/C14H10F6N2OS/c15-13(16,17)9-2-1-8(5-10(9)24-7-21)6-22-11(23)12(3-4-12)14(18,19)20/h1-2,5H,3-4,6H2,(H,22,23)
InChIKeyIBBOBCCSEWZKBM-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.24
Rot. Bonds4

About [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate

[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate (PubChem CID 59529845) has the molecular formula C14H10F6N2OS and a molecular weight of 368.30 g/mol. Its IUPAC name is [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate
PubChem CID59529845
Molecular FormulaC14H10F6N2OS
Molecular Weight368.30 g/mol
Exact Mass368.04
IUPAC Name[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate
SMILESN#CSc1cc(CNC(=O)C2(C(F)(F)F)CC2)ccc1C(F)(F)F
InChIInChI=1S/C14H10F6N2OS/c15-13(16,17)9-2-1-8(5-10(9)24-7-21)6-22-11(23)12(3-4-12)14(18,19)20/h1-2,5H,3-4,6H2,(H,22,23)
InChIKeyIBBOBCCSEWZKBM-UHFFFAOYSA-N
XLogP4.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate?
The IUPAC name of [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate (CID 59529845) is [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate.
What is the SMILES notation for [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate?
The canonical SMILES for [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate is N#CSc1cc(CNC(=O)C2(C(F)(F)F)CC2)ccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate?
The InChIKey is IBBOBCCSEWZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2OS/c15-13(16,17)9-2-1-8(5-10(9)24-7-21)6-22-11(23)12(3-4-12)14(18,19)20/h1-2,5H,3-4,6H2,(H,22,23).
What are the key properties of [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate?
[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate has a molecular weight of 368.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate is sourced from PubChem (CID 59529845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).