(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone

C21H10F4O — CID 70116855

IUPAC(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1cccc(C#Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C21H10F4O/c22-17-8-6-15(7-9-17)21(26)16-3-1-2-13(10-16)4-5-14-11-18(23)20(25)19(24)12-14/h1-3,6-12H
InChIKeyQZDZEBPCPHOMHM-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.87
Rot. Bonds2

About (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone

(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone (PubChem CID 70116855) has the molecular formula C21H10F4O and a molecular weight of 354.30 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone
PubChem CID70116855
Molecular FormulaC21H10F4O
Molecular Weight354.30 g/mol
Exact Mass354.07
IUPAC Name(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1cccc(C#Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C21H10F4O/c22-17-8-6-15(7-9-17)21(26)16-3-1-2-13(10-16)4-5-14-11-18(23)20(25)19(24)12-14/h1-3,6-12H
InChIKeyQZDZEBPCPHOMHM-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
[3-[3-(4-fluorobenzoyl)phenyl]phenyl]-(4-fluorophenyl)methanone
CID 71341049
(4-fluorophenyl)-(3-iodophenyl)methanone
CID 24722824
(4-fluorophenyl)-phenylmethanone
CID 161464622
(4-fluorophenyl)-[4-[2-[4-(4-iodobenzoyl)phenyl]ethynyl]phenyl]methanone
CID 70875973
(3-ethynylphenyl)-(4-ethynylphenyl)methanone
CID 22494575
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
(4-fluorophenyl)-(3-propa-1,2-dienylphenyl)methanone
CID 150735803
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
2-[3-(4-fluorobenzoyl)phenyl]prop-2-enamide
CID 174372485
(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone (CID 70116855) is (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone is O=C(c1ccc(F)cc1)c1cccc(C#Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone?
The InChIKey is QZDZEBPCPHOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4O/c22-17-8-6-15(7-9-17)21(26)16-3-1-2-13(10-16)4-5-14-11-18(23)20(25)19(24)12-14/h1-3,6-12H.
What are the key properties of (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone?
(4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone has a molecular weight of 354.30 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 70116855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).