N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline

C27H18BrClFN3 — CID 11855350

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
SMILESFc1ccc(Br)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C27H18BrClFN3/c28-20-12-13-24(30)19(14-20)16-31-21-9-4-8-18(15-21)25-22-10-5-11-23(29)27(22)33-32-26(25)17-6-2-1-3-7-17/h1-15,31H,16H2
InChIKeyQLKOMLUTOKOWGO-UHFFFAOYSA-N
MW518.82 g/mol
LogP8.13
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline

N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline (PubChem CID 11855350) has the molecular formula C27H18BrClFN3 and a molecular weight of 518.82 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
PubChem CID11855350
Molecular FormulaC27H18BrClFN3
Molecular Weight518.82 g/mol
Exact Mass517.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
SMILESFc1ccc(Br)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C27H18BrClFN3/c28-20-12-13-24(30)19(14-20)16-31-21-9-4-8-18(15-21)25-22-10-5-11-23(29)27(22)33-32-26(25)17-6-2-1-3-7-17/h1-15,31H,16H2
InChIKeyQLKOMLUTOKOWGO-UHFFFAOYSA-N
XLogP8.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 11855894
3-(8-chloro-3-phenylcinnolin-4-yl)-N-[(2,5-dimethylphenyl)methyl]aniline
CID 11856162
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorophthalazin-1-amine
CID 106194292
1-(5-bromo-2-fluorophenyl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 55193888
N-[(5-bromo-2-fluorophenyl)methyl]-3-pyrrol-1-ylaniline
CID 43732956
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
CID 66913716
N-[(5-bromo-2-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672063
N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 106194284
5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]pyridin-3-amine
CID 103702616

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline (CID 11855350) is N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline is Fc1ccc(Br)cc1CNc1cccc(-c2c(-c3ccccc3)nnc3c(Cl)cccc23)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
The InChIKey is QLKOMLUTOKOWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClFN3/c28-20-12-13-24(30)19(14-20)16-31-21-9-4-8-18(15-21)25-22-10-5-11-23(29)27(22)33-32-26(25)17-6-2-1-3-7-17/h1-15,31H,16H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline?
N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline has a molecular weight of 518.82 g/mol, XLogP of 8.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline is sourced from PubChem (CID 11855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).