8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline

C16H10ClF3N2 — CID 171826678

IUPAC8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc2c(Cl)cccc12
InChIInChI=1S/C16H10ClF3N2/c1-9-12-3-2-4-13(17)15(12)22-21-14(9)10-5-7-11(8-6-10)16(18,19)20/h2-8H,1H3
InChIKeyCGWCZLHNEGBKRU-UHFFFAOYSA-N
MW322.72 g/mol
LogP5.28
Rot. Bonds1

About 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline

8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline (PubChem CID 171826678) has the molecular formula C16H10ClF3N2 and a molecular weight of 322.72 g/mol. Its IUPAC name is 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline.

Molecular Properties

Compound Name8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline
PubChem CID171826678
Molecular FormulaC16H10ClF3N2
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nnc2c(Cl)cccc12
InChIInChI=1S/C16H10ClF3N2/c1-9-12-3-2-4-13(17)15(12)22-21-14(9)10-5-7-11(8-6-10)16(18,19)20/h2-8H,1H3
InChIKeyCGWCZLHNEGBKRU-UHFFFAOYSA-N
XLogP5.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.72
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Chloro-4-phenylphthalazine
CID 272109
1-Chloro-4-(4-fluorophenyl)phthalazine
CID 2115239
1-Chloro-4-(4-methylphenyl)phthalazine
CID 6408759
2-[4-(3-chlorophenyl)cinnolin-3-yl]-N,N-dimethylethanamine
CID 44382623
1-Chloro-4-(3,4-dimethylphenyl)phthalazine
CID 6401338
1-Chloro-4-(3,4-difluorophenyl)phthalazine
CID 2323271
4-Chloro-3-phenylcinnoline
CID 14920466
3-Butyl-4-chloro cinnoline
CID 19595374
2,9-Dichloro-benzo-[c]-cinnoline
CID 21332696
3-Benzyl-4-(3-chlorophenyl)-8-(trifluoromethyl)cinnoline
CID 11854052
3-Benzyl-4-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)cinnoline
CID 11854055
3-Benzyl-8-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]cinnoline
CID 11854056

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline?
The IUPAC name of 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline (CID 171826678) is 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline.
What is the SMILES notation for 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline?
The canonical SMILES for 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline is Cc1c(-c2ccc(C(F)(F)F)cc2)nnc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline?
The InChIKey is CGWCZLHNEGBKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2/c1-9-12-3-2-4-13(17)15(12)22-21-14(9)10-5-7-11(8-6-10)16(18,19)20/h2-8H,1H3.
What are the key properties of 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline?
8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline has a molecular weight of 322.72 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-3-[4-(trifluoromethyl)phenyl]cinnoline is sourced from PubChem (CID 171826678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).