3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide

C22H22ClF7N2O2Si — CID 20747879

IUPAC3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)NC[Si](C)(C)C
InChIInChI=1S/C22H22ClF7N2O2Si/c1-12-10-13(20(24,21(25,26)27)22(28,29)30)8-9-16(12)32-18(33)14-6-5-7-15(23)17(14)19(34)31-11-35(2,3)4/h5-10H,11H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyJTFNBDVMVGYTDX-UHFFFAOYSA-N
MW542.96 g/mol
LogP6.80
Rot. Bonds6

About 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide

3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide (PubChem CID 20747879) has the molecular formula C22H22ClF7N2O2Si and a molecular weight of 542.96 g/mol. Its IUPAC name is 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide
PubChem CID20747879
Molecular FormulaC22H22ClF7N2O2Si
Molecular Weight542.96 g/mol
Exact Mass542.10
IUPAC Name3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)NC[Si](C)(C)C
InChIInChI=1S/C22H22ClF7N2O2Si/c1-12-10-13(20(24,21(25,26)27)22(28,29)30)8-9-16(12)32-18(33)14-6-5-7-15(23)17(14)19(34)31-11-35(2,3)4/h5-10H,11H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyJTFNBDVMVGYTDX-UHFFFAOYSA-N
XLogP6.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide (CID 20747879) is 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)NC[Si](C)(C)C.
What is the InChIKey of 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide?
The InChIKey is JTFNBDVMVGYTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF7N2O2Si/c1-12-10-13(20(24,21(25,26)27)22(28,29)30)8-9-16(12)32-18(33)14-6-5-7-15(23)17(14)19(34)31-11-35(2,3)4/h5-10H,11H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide?
3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide has a molecular weight of 542.96 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(trimethylsilylmethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 20747879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).