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

C17H10F6 — CID 54756772

IUPAC1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(CC#Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6/c18-16(19,20)14-9-13(10-15(11-14)17(21,22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2
InChIKeySQLURLGXSDMDFY-UHFFFAOYSA-N
MW328.26 g/mol
LogP5.32
Rot. Bonds1

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

1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 54756772) has the molecular formula C17H10F6 and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID54756772
Molecular FormulaC17H10F6
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Name1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(CC#Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6/c18-16(19,20)14-9-13(10-15(11-14)17(21,22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2
InChIKeySQLURLGXSDMDFY-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.26
LogP ≤ 55.32
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

3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 62338817
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
CID 91263123
1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
CID 67418685
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
CID 100928911
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
6-(2-phenylethynyl)-4-(trifluoromethyl)pyridin-2-amine
CID 86694420
1-fluoro-2-(3-phenylprop-2-ynyl)benzene
CID 46894531
1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
CID 164665766

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene (CID 54756772) is 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(CC#Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is SQLURLGXSDMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6/c18-16(19,20)14-9-13(10-15(11-14)17(21,22)23)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,8H2.
What are the key properties of 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene?
1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 328.26 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 54756772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).