2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene

C13H6F10 — CID 118064857

IUPAC2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene
SMILESC#Cc1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H6F10/c1-3-8-6(2)4-7(5-9(8)11(15,16)17)10(14,12(18,19)20)13(21,22)23/h1,4-5H,2H3
InChIKeyVCHQBOHDGXEESG-UHFFFAOYSA-N
MW352.17 g/mol
LogP5.28
Rot. Bonds1

About 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene

2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene (PubChem CID 118064857) has the molecular formula C13H6F10 and a molecular weight of 352.17 g/mol. Its IUPAC name is 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene
PubChem CID118064857
Molecular FormulaC13H6F10
Molecular Weight352.17 g/mol
Exact Mass352.03
IUPAC Name2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene
SMILESC#Cc1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H6F10/c1-3-8-6(2)4-7(5-9(8)11(15,16)17)10(14,12(18,19)20)13(21,22)23/h1,4-5H,2H3
InChIKeyVCHQBOHDGXEESG-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.17
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-hydroxy-2-methyl-6-(trifluoromethyl)benzamide
CID 174958340
1-tert-butyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 139378807
1,3-dibromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 91107676
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)benzene
CID 154685385
2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
2-ethynyl-1-fluoro-3,5-dimethylbenzene
CID 106882406
2-tert-butyl-1-methyl-3,5-bis(trifluoromethyl)benzene
CID 121459267
4-fluoro-3-methyl-5-(trifluoromethyl)aniline
CID 86277674
2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
CID 87143094
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
CID 143933701
1,2-diethynyl-3,5-dimethylbenzene
CID 139658903

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene (CID 118064857) is 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene is C#Cc1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene?
The InChIKey is VCHQBOHDGXEESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F10/c1-3-8-6(2)4-7(5-9(8)11(15,16)17)10(14,12(18,19)20)13(21,22)23/h1,4-5H,2H3.
What are the key properties of 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene?
2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene has a molecular weight of 352.17 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 118064857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).