[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C16H18F3NO2S — CID 165141640

IUPAC[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(N=C=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S/c1-14(2,3)13(21)22-9-15(4,20-10-23)11-6-5-7-12(8-11)16(17,18)19/h5-8H,9H2,1-4H3
InChIKeyTXAZWVKHQYAJHY-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.61
Rot. Bonds4

About [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 165141640) has the molecular formula C16H18F3NO2S and a molecular weight of 345.39 g/mol. Its IUPAC name is [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID165141640
Molecular FormulaC16H18F3NO2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(N=C=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S/c1-14(2,3)13(21)22-9-15(4,20-10-23)11-6-5-7-12(8-11)16(17,18)19/h5-8H,9H2,1-4H3
InChIKeyTXAZWVKHQYAJHY-UHFFFAOYSA-N
XLogP4.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2-isothiocyanato-1-methoxypropan-2-yl)benzene
CID 170537479
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561619
3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate
CID 175999941
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291
ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827

Frequently Asked Questions

What is the IUPAC name of [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 165141640) is [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(N=C=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is TXAZWVKHQYAJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S/c1-14(2,3)13(21)22-9-15(4,20-10-23)11-6-5-7-12(8-11)16(17,18)19/h5-8H,9H2,1-4H3.
What are the key properties of [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
[2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 345.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-isothiocyanato-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 165141640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).