1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

C22H12Cl2F6N2O2 — CID 3603390

IUPAC1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H12Cl2F6N2O2/c23-17-7-5-13(9-15(17)21(25,26)27)31-19(33)11-1-2-12(4-3-11)20(34)32-14-6-8-18(24)16(10-14)22(28,29)30/h1-10H,(H,31,33)(H,32,34)
InChIKeyOFLHNGVBOARHDF-UHFFFAOYSA-N
MW521.24 g/mol
LogP7.54
Rot. Bonds4

About 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 3603390) has the molecular formula C22H12Cl2F6N2O2 and a molecular weight of 521.24 g/mol. Its IUPAC name is 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID3603390
Molecular FormulaC22H12Cl2F6N2O2
Molecular Weight521.24 g/mol
Exact Mass520.02
IUPAC Name1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H12Cl2F6N2O2/c23-17-7-5-13(9-15(17)21(25,26)27)31-19(33)11-1-2-12(4-3-11)20(34)32-14-6-8-18(24)16(10-14)22(28,29)30/h1-10H,(H,31,33)(H,32,34)
InChIKeyOFLHNGVBOARHDF-UHFFFAOYSA-N
XLogP7.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (CID 3603390) is 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is OFLHNGVBOARHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F6N2O2/c23-17-7-5-13(9-15(17)21(25,26)27)31-19(33)11-1-2-12(4-3-11)20(34)32-14-6-8-18(24)16(10-14)22(28,29)30/h1-10H,(H,31,33)(H,32,34).
What are the key properties of 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 521.24 g/mol, XLogP of 7.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-chloro-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 3603390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).