2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile

C39H23BrClF4N — CID 91519570

IUPAC2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile
SMILESCc1c(-c2ccccc2C(F)(F)F)cccc1-c1cc(Cl)c(-c2ccccc2F)c(-c2ccccc2Br)c1-c1ccccc1C#N
InChIInChI=1S/C39H23BrClF4N/c1-23-25(28-13-4-7-18-32(28)39(43,44)45)16-10-17-26(23)31-21-34(41)37(30-15-6-9-20-35(30)42)38(29-14-5-8-19-33(29)40)36(31)27-12-3-2-11-24(27)22-46/h2-21H,1H3
InChIKeyZEIZDMYDNMRYQK-UHFFFAOYSA-N
MW696.97 g/mol
LogP12.78
Rot. Bonds5

About 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile

2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile (PubChem CID 91519570) has the molecular formula C39H23BrClF4N and a molecular weight of 696.97 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile
PubChem CID91519570
Molecular FormulaC39H23BrClF4N
Molecular Weight696.97 g/mol
Exact Mass695.06
IUPAC Name2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile
SMILESCc1c(-c2ccccc2C(F)(F)F)cccc1-c1cc(Cl)c(-c2ccccc2F)c(-c2ccccc2Br)c1-c1ccccc1C#N
InChIInChI=1S/C39H23BrClF4N/c1-23-25(28-13-4-7-18-32(28)39(43,44)45)16-10-17-26(23)31-21-34(41)37(30-15-6-9-20-35(30)42)38(29-14-5-8-19-33(29)40)36(31)27-12-3-2-11-24(27)22-46/h2-21H,1H3
InChIKeyZEIZDMYDNMRYQK-UHFFFAOYSA-N
XLogP12.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.97
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile (CID 91519570) is 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile is Cc1c(-c2ccccc2C(F)(F)F)cccc1-c1cc(Cl)c(-c2ccccc2F)c(-c2ccccc2Br)c1-c1ccccc1C#N.
What is the InChIKey of 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile?
The InChIKey is ZEIZDMYDNMRYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23BrClF4N/c1-23-25(28-13-4-7-18-32(28)39(43,44)45)16-10-17-26(23)31-21-34(41)37(30-15-6-9-20-35(30)42)38(29-14-5-8-19-33(29)40)36(31)27-12-3-2-11-24(27)22-46/h2-21H,1H3.
What are the key properties of 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile?
2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile has a molecular weight of 696.97 g/mol, XLogP of 12.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)-4-chloro-3-(2-fluorophenyl)-6-[2-methyl-3-[2-(trifluoromethyl)phenyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 91519570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).