4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol

C15H7BrF4O — CID 145389413

IUPAC4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol
SMILESOc1ccc(C#Cc2cc(F)c(C(F)(F)Br)c(F)c2)cc1
InChIInChI=1S/C15H7BrF4O/c16-15(19,20)14-12(17)7-10(8-13(14)18)2-1-9-3-5-11(21)6-4-9/h3-8,21H
InChIKeyUMACXDHHIYVFEV-UHFFFAOYSA-N
MW359.12 g/mol
LogP4.51
Rot. Bonds1

About 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol

4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol (PubChem CID 145389413) has the molecular formula C15H7BrF4O and a molecular weight of 359.12 g/mol. Its IUPAC name is 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol.

Molecular Properties

Compound Name4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol
PubChem CID145389413
Molecular FormulaC15H7BrF4O
Molecular Weight359.12 g/mol
Exact Mass357.96
IUPAC Name4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol
SMILESOc1ccc(C#Cc2cc(F)c(C(F)(F)Br)c(F)c2)cc1
InChIInChI=1S/C15H7BrF4O/c16-15(19,20)14-12(17)7-10(8-13(14)18)2-1-9-3-5-11(21)6-4-9/h3-8,21H
InChIKeyUMACXDHHIYVFEV-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol
CID 157453096
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
4-(2-chloroethynyl)phenol
CID 71424753
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
4-but-3-en-1-ynylphenol
CID 71362981
6-[2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-ol
CID 138459111
4-[2-[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenol
CID 11843653
4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenol
CID 170842246
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 129037360
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol?
The IUPAC name of 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol (CID 145389413) is 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol.
What is the SMILES notation for 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol?
The canonical SMILES for 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol is Oc1ccc(C#Cc2cc(F)c(C(F)(F)Br)c(F)c2)cc1.
What is the InChIKey of 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol?
The InChIKey is UMACXDHHIYVFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF4O/c16-15(19,20)14-12(17)7-10(8-13(14)18)2-1-9-3-5-11(21)6-4-9/h3-8,21H.
What are the key properties of 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol?
4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol has a molecular weight of 359.12 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]ethynyl]phenol is sourced from PubChem (CID 145389413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).