2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile

C24H16BrClF3NO3 — CID 67708776

IUPAC2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile
SMILESN#CC(C(=O)CCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C24H16BrClF3NO3/c25-17-4-1-3-15(11-17)20(14-30)22(31)9-10-32-18-5-2-6-19(13-18)33-23-8-7-16(12-21(23)26)24(27,28)29/h1-8,11-13,20H,9-10H2
InChIKeyIWRYFCFKKGDXIV-UHFFFAOYSA-N
MW538.75 g/mol
LogP7.56
Rot. Bonds8

About 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile

2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile (PubChem CID 67708776) has the molecular formula C24H16BrClF3NO3 and a molecular weight of 538.75 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile
PubChem CID67708776
Molecular FormulaC24H16BrClF3NO3
Molecular Weight538.75 g/mol
Exact Mass537.00
IUPAC Name2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile
SMILESN#CC(C(=O)CCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C24H16BrClF3NO3/c25-17-4-1-3-15(11-17)20(14-30)22(31)9-10-32-18-5-2-6-19(13-18)33-23-8-7-16(12-21(23)26)24(27,28)29/h1-8,11-13,20H,9-10H2
InChIKeyIWRYFCFKKGDXIV-UHFFFAOYSA-N
XLogP7.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 57035626
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
CID 88658714
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
CID 88623860
2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
CID 88697002
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile?
The IUPAC name of 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile (CID 67708776) is 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile is N#CC(C(=O)CCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile?
The InChIKey is IWRYFCFKKGDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClF3NO3/c25-17-4-1-3-15(11-17)20(14-30)22(31)9-10-32-18-5-2-6-19(13-18)33-23-8-7-16(12-21(23)26)24(27,28)29/h1-8,11-13,20H,9-10H2.
What are the key properties of 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile?
2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile has a molecular weight of 538.75 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-oxopentanenitrile is sourced from PubChem (CID 67708776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).