2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide

C18H11F9N2O3 — CID 134101620

IUPAC2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide
SMILESCOc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9N2O3/c1-32-12-7-8(5-6-9(12)16(21,22)17(23,24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)
InChIKeyPVIYWQNPLBSSHB-UHFFFAOYSA-N
MW474.28 g/mol
LogP5.22
Rot. Bonds5

About 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide

2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide (PubChem CID 134101620) has the molecular formula C18H11F9N2O3 and a molecular weight of 474.28 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide
PubChem CID134101620
Molecular FormulaC18H11F9N2O3
Molecular Weight474.28 g/mol
Exact Mass474.06
IUPAC Name2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide
SMILESCOc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9N2O3/c1-32-12-7-8(5-6-9(12)16(21,22)17(23,24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)
InChIKeyPVIYWQNPLBSSHB-UHFFFAOYSA-N
XLogP5.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.28
LogP ≤ 55.22
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

2,6-difluoro-N-[[3-methoxy-4-[1,1,2,2-tetrafluoro-2-(2-methylphenyl)ethoxy]phenyl]carbamoyl]benzamide
CID 14100481
2,6-difluoro-N-[[3-methoxy-4-[1,1,2,2-tetrafluoro-2-(4-methylphenyl)ethoxy]phenyl]carbamoyl]benzamide
CID 14100483
N-[[4-(4-tert-butylphenyl)-3-methoxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 134087466
2,6-difluoro-N-[[3-methoxy-4-(4-methoxyphenyl)phenyl]carbamoyl]benzamide
CID 15452397
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
2,6-difluoro-N-[(3-methoxyphenyl)carbamoyl]benzamide
CID 15740316
N-[[4-(3,4-dichlorophenyl)-3-methoxyphenyl]carbamoyl]-2,6-difluorobenzamide
CID 134117338
N-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-2,6-difluorobenzamide
CID 54288472
N-(4-amino-3-methoxyphenyl)-2,6-difluorobenzamide
CID 61240247
2,3,4,5,6-pentafluoro-N-[[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134111155
N-[(4-chloro-3-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276006
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide (CID 134101620) is 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide is COc1cc(NC(=O)NC(=O)c2c(F)cccc2F)ccc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide?
The InChIKey is PVIYWQNPLBSSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9N2O3/c1-32-12-7-8(5-6-9(12)16(21,22)17(23,24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31).
What are the key properties of 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide?
2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide has a molecular weight of 474.28 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxyphenyl]carbamoyl]benzamide is sourced from PubChem (CID 134101620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).