3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine

C23H14F5N3 — CID 11774651

IUPAC3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cnc(-c2c(F)cccc2F)nn1
InChIInChI=1S/C23H14F5N3/c1-13-11-15(14-5-8-16(9-6-14)23(26,27)28)7-10-17(13)20-12-29-22(31-30-20)21-18(24)3-2-4-19(21)25/h2-12H,1H3
InChIKeyDEWNOBJWNFNFFC-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.48
Rot. Bonds3

About 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine

3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine (PubChem CID 11774651) has the molecular formula C23H14F5N3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
PubChem CID11774651
Molecular FormulaC23H14F5N3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cnc(-c2c(F)cccc2F)nn1
InChIInChI=1S/C23H14F5N3/c1-13-11-15(14-5-8-16(9-6-14)23(26,27)28)7-10-17(13)20-12-29-22(31-30-20)21-18(24)3-2-4-19(21)25/h2-12H,1H3
InChIKeyDEWNOBJWNFNFFC-UHFFFAOYSA-N
XLogP6.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine
CID 11395201
2-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyridine
CID 70985275
5-(4-bromophenyl)-2-(2,6-difluorophenyl)pyrimidine
CID 23443399
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 23005194
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
1-fluoro-3-methoxy-2-[4-(trifluoromethyl)phenyl]benzene
CID 134631184
2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,4-difluorophenyl]-5-methylpyridine
CID 58239787
6-[2-methyl-4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 102755510
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine
CID 162556013
3,6-bis(2,6-difluorophenyl)-1,2,4,5-tetrazine
CID 23362742

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The IUPAC name of 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine (CID 11774651) is 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The canonical SMILES for 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1cnc(-c2c(F)cccc2F)nn1.
What is the InChIKey of 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
The InChIKey is DEWNOBJWNFNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N3/c1-13-11-15(14-5-8-16(9-6-14)23(26,27)28)7-10-17(13)20-12-29-22(31-30-20)21-18(24)3-2-4-19(21)25/h2-12H,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine?
3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine has a molecular weight of 427.38 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-6-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazine is sourced from PubChem (CID 11774651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).