2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide

C18H9Cl3F8N2O4 — CID 22152458

IUPAC2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H9Cl3F8N2O4/c19-9-4-2-1-3-8(9)13(32)31-15(33)30-7-5-10(20)12(11(21)6-7)34-16(23,24)14(22)35-18(28,29)17(25,26)27/h1-6,14H,(H2,30,31,32,33)
InChIKeyYBWCIBYCUOVGNJ-UHFFFAOYSA-N
MW575.62 g/mol
LogP7.05
Rot. Bonds7

About 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide

2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide (PubChem CID 22152458) has the molecular formula C18H9Cl3F8N2O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide
PubChem CID22152458
Molecular FormulaC18H9Cl3F8N2O4
Molecular Weight575.62 g/mol
Exact Mass573.95
IUPAC Name2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H9Cl3F8N2O4/c19-9-4-2-1-3-8(9)13(32)31-15(33)30-7-5-10(20)12(11(21)6-7)34-16(23,24)14(22)35-18(28,29)17(25,26)27/h1-6,14H,(H2,30,31,32,33)
InChIKeyYBWCIBYCUOVGNJ-UHFFFAOYSA-N
XLogP7.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[3,5-dichloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 19073039
2-chloro-N-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]carbamoyl]benzamide
CID 154220951
2-chloro-N-[(3-chloro-4-phenylphenyl)carbamoyl]benzamide
CID 134092649
2-chloro-N-[[3,5-dichloro-4-(4-chlorophenyl)sulfanylphenyl]carbamoyl]benzamide
CID 13186097
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
N-[[3,5-dichloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]-2-fluorobenzamide
CID 19072887
2-chloro-N-[[3-(difluoromethoxy)-4-[4-(difluoromethoxy)phenyl]phenyl]carbamoyl]benzamide
CID 134087446
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2-chloro-N-[[3-chloro-4-(phenoxymethyl)phenyl]carbamoyl]benzamide
CID 70576608
2-chloro-N-[[4-[2-(3-chlorophenyl)-1,1,2,2-tetrafluoroethoxy]-3-methoxyphenyl]carbamoyl]benzamide
CID 14100472
2-chloro-N-[(4,5-dichlorothiophen-2-yl)carbamoyl]benzamide
CID 14600661
2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid
CID 67205234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide (CID 22152458) is 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide?
The InChIKey is YBWCIBYCUOVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3F8N2O4/c19-9-4-2-1-3-8(9)13(32)31-15(33)30-7-5-10(20)12(11(21)6-7)34-16(23,24)14(22)35-18(28,29)17(25,26)27/h1-6,14H,(H2,30,31,32,33).
What are the key properties of 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide?
2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide has a molecular weight of 575.62 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 22152458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).