1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

C19H10F6 — CID 14513202

IUPAC1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILESC#Cc1cccc(C(c2cccc(C#C)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H10F6/c1-3-13-7-5-9-15(11-13)17(18(20,21)22,19(23,24)25)16-10-6-8-14(4-2)12-16/h1-2,5-12H
InChIKeyYJQFTAQKCSDMBY-UHFFFAOYSA-N
MW352.28 g/mol
LogP5.06
Rot. Bonds2

About 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (PubChem CID 14513202) has the molecular formula C19H10F6 and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.

Molecular Properties

Compound Name1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
PubChem CID14513202
Molecular FormulaC19H10F6
Molecular Weight352.28 g/mol
Exact Mass352.07
IUPAC Name1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILESC#Cc1cccc(C(c2cccc(C#C)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H10F6/c1-3-13-7-5-9-15(11-13)17(18(20,21)22,19(23,24)25)16-10-6-8-14(4-2)12-16/h1-2,5-12H
InChIKeyYJQFTAQKCSDMBY-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.28
LogP ≤ 55.06
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

bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene
CID 20515239
1-(3-ethynylphenoxy)-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzene
CID 101190227
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CID 131165624
azane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene
CID 18759354
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CID 161183668
4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 155288738
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
1-ethynyl-3-ethynylbenzene
CID 102097172
(3-Ethynylphenyl)(dimethyl)silane
CID 119078863
3-ethynylbenzaldehyde
CID 2771644
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
4-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 58193383

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The IUPAC name of 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (CID 14513202) is 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.
What is the SMILES notation for 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The canonical SMILES for 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is C#Cc1cccc(C(c2cccc(C#C)c2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The InChIKey is YJQFTAQKCSDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6/c1-3-13-7-5-9-15(11-13)17(18(20,21)22,19(23,24)25)16-10-6-8-14(4-2)12-16/h1-2,5-12H.
What are the key properties of 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene has a molecular weight of 352.28 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is sourced from PubChem (CID 14513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).