3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile

C18H12BrF3N4O2 — CID 18456840

IUPAC3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
SMILESCn1c(Cc2ccc(Br)c(Oc3cc(C#N)cc(C(F)F)c3)c2F)n[nH]c1=O
InChIInChI=1S/C18H12BrF3N4O2/c1-26-14(24-25-18(26)27)7-10-2-3-13(19)16(15(10)20)28-12-5-9(8-23)4-11(6-12)17(21)22/h2-6,17H,7H2,1H3,(H,25,27)
InChIKeyNJHGNOSVLIAWOL-UHFFFAOYSA-N
MW453.22 g/mol
LogP4.20
Rot. Bonds5

About 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile

3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile (PubChem CID 18456840) has the molecular formula C18H12BrF3N4O2 and a molecular weight of 453.22 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
PubChem CID18456840
Molecular FormulaC18H12BrF3N4O2
Molecular Weight453.22 g/mol
Exact Mass452.01
IUPAC Name3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
SMILESCn1c(Cc2ccc(Br)c(Oc3cc(C#N)cc(C(F)F)c3)c2F)n[nH]c1=O
InChIInChI=1S/C18H12BrF3N4O2/c1-26-14(24-25-18(26)27)7-10-2-3-13(19)16(15(10)20)28-12-5-9(8-23)4-11(6-12)17(21)22/h2-6,17H,7H2,1H3,(H,25,27)
InChIKeyNJHGNOSVLIAWOL-UHFFFAOYSA-N
XLogP4.20
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
CID 67109091
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24886140
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile (CID 18456840) is 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile is Cn1c(Cc2ccc(Br)c(Oc3cc(C#N)cc(C(F)F)c3)c2F)n[nH]c1=O.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The InChIKey is NJHGNOSVLIAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O2/c1-26-14(24-25-18(26)27)7-10-2-3-13(19)16(15(10)20)28-12-5-9(8-23)4-11(6-12)17(21)22/h2-6,17H,7H2,1H3,(H,25,27).
What are the key properties of 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile has a molecular weight of 453.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile is sourced from PubChem (CID 18456840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).