1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene

C11H6F6 — CID 91263123

IUPAC1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
SMILESC#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6F6/c1-2-3-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17/h1,4-6H,3H2
InChIKeySNHPFSWQELUUIW-UHFFFAOYSA-N
MW252.16 g/mol
LogP3.90
Rot. Bonds1

About 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene

1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene (PubChem CID 91263123) has the molecular formula C11H6F6 and a molecular weight of 252.16 g/mol. Its IUPAC name is 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
PubChem CID91263123
Molecular FormulaC11H6F6
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
SMILESC#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H6F6/c1-2-3-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17/h1,4-6H,3H2
InChIKeySNHPFSWQELUUIW-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.90
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

Benzene, 1,3-bis(trifluoromethyl)-
CID 223106
Benzene, 1,3,5-tris(trifluoromethyl)-
CID 123085
Benzene, 1,3-diethynyl-
CID 123130
(2,2,2-Trifluoroethyl)benzene
CID 285373
1-Ethynyl-3,5-bis(trifluoromethyl)benzene
CID 1512607
1,4-Bis(heptafluoroisopropyl)benzene
CID 142815
3,3'-Methylenebis(alpha,alpha,alpha-trifluorotoluene
CID 145114
1-Ethynyl-4-fluorobenzene
CID 522627
3,5-Bis(trifluoromethyl)styrene
CID 2773242
1-Ethynyl-2-(trifluoromethyl)benzene
CID 4100856
3-Methylphenylacetylene
CID 136600
Benzene, 1,2,3-tris(trifluoromethyl)-
CID 181728

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene (CID 91263123) is 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene is C#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene?
The InChIKey is SNHPFSWQELUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6/c1-2-3-7-4-8(10(12,13)14)6-9(5-7)11(15,16)17/h1,4-6H,3H2.
What are the key properties of 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene?
1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene has a molecular weight of 252.16 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 91263123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).