N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

C17H8Cl2F8N2O3 — CID 22261259

IUPACN-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)cc1Cl
InChIInChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)16(24,25)14(22)23)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
InChIKeyJYMJPSPGAXIKGD-UHFFFAOYSA-N
MW511.15 g/mol
LogP6.11
Rot. Bonds6

About N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 22261259) has the molecular formula C17H8Cl2F8N2O3 and a molecular weight of 511.15 g/mol. Its IUPAC name is N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID22261259
Molecular FormulaC17H8Cl2F8N2O3
Molecular Weight511.15 g/mol
Exact Mass509.98
IUPAC NameN-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)cc1Cl
InChIInChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)16(24,25)14(22)23)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
InChIKeyJYMJPSPGAXIKGD-UHFFFAOYSA-N
XLogP6.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,5-dichloro-4-[(2-phenylphenyl)methoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70401584
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoylcarbamoyl]-2,6-difluorobenzamide
CID 19873185
2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 18793633
2-chloro-N-[[4-(difluoromethyl)-2-fluorophenyl]carbamoyl]-6-fluorobenzamide
CID 69401733
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 12817125
N-[[5-chloro-2-methyl-4-(2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072665
N-[[3-chloro-4-[1-(4-chlorophenyl)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 20524417
N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluorophenyl]carbamoyl]-2,6-difluorobenzamide
CID 88657797
N-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-2,6-difluorobenzamide
CID 54288472
N-[[4-(4-bromo-2,3-dimethylphenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626021
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626040

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (CID 22261259) is N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)(F)C(F)F)cc1Cl.
What is the InChIKey of N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is JYMJPSPGAXIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)16(24,25)14(22)23)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31).
What are the key properties of N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 511.15 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dichloro-4-(1,1,2,2,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 22261259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).