3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline

C28H18ClF4N3 — CID 11855086

IUPAC3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)cccc1C(F)(F)F
InChIInChI=1S/C28H18ClF4N3/c29-23-14-6-12-21-24(26(35-36-27(21)23)17-7-2-1-3-8-17)18-9-4-11-20(15-18)34-16-19-10-5-13-22(25(19)30)28(31,32)33/h1-15,34H,16H2
InChIKeyVXOIMPPYYGPBAM-UHFFFAOYSA-N
MW507.92 g/mol
LogP8.39
Rot. Bonds5

About 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline

3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11855086) has the molecular formula C28H18ClF4N3 and a molecular weight of 507.92 g/mol. Its IUPAC name is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11855086
Molecular FormulaC28H18ClF4N3
Molecular Weight507.92 g/mol
Exact Mass507.11
IUPAC Name3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)cccc1C(F)(F)F
InChIInChI=1S/C28H18ClF4N3/c29-23-14-6-12-21-24(26(35-36-27(21)23)17-7-2-1-3-8-17)18-9-4-11-20(15-18)34-16-19-10-5-13-22(25(19)30)28(31,32)33/h1-15,34H,16H2
InChIKeyVXOIMPPYYGPBAM-UHFFFAOYSA-N
XLogP8.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.92
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline (CID 11855086) is 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline is Fc1c(CNc2cccc(-c3c(-c4ccccc4)nnc4c(Cl)cccc34)c2)cccc1C(F)(F)F.
What is the InChIKey of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is VXOIMPPYYGPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF4N3/c29-23-14-6-12-21-24(26(35-36-27(21)23)17-7-2-1-3-8-17)18-9-4-11-20(15-18)34-16-19-10-5-13-22(25(19)30)28(31,32)33/h1-15,34H,16H2.
What are the key properties of 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 507.92 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11855086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).