2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide

C16H6Br2ClF7N2O3 — CID 87289162

IUPAC2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C16H6Br2ClF7N2O3/c17-8-4-6(14(20,15(21,22)23)16(24,25)26)5-9(18)12(8)27-13(29)7-2-1-3-10(11(7)19)28(30)31/h1-5H,(H,27,29)
InChIKeyUPKKSVOEZCYNII-UHFFFAOYSA-N
MW602.48 g/mol
LogP7.31
Rot. Bonds4

About 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide

2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 87289162) has the molecular formula C16H6Br2ClF7N2O3 and a molecular weight of 602.48 g/mol. Its IUPAC name is 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
PubChem CID87289162
Molecular FormulaC16H6Br2ClF7N2O3
Molecular Weight602.48 g/mol
Exact Mass599.83
IUPAC Name2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C16H6Br2ClF7N2O3/c17-8-4-6(14(20,15(21,22)23)16(24,25)26)5-9(18)12(8)27-13(29)7-2-1-3-10(11(7)19)28(30)31/h1-5H,(H,27,29)
InChIKeyUPKKSVOEZCYNII-UHFFFAOYSA-N
XLogP7.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.48
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 163583575
N-(2-bromo-5-methylphenyl)-2-chloro-3-nitrobenzamide
CID 115931391
2-chloro-N-(3-fluoro-5-methylphenyl)-3-nitrobenzamide
CID 115931324
2-chloro-N-(3,4-difluorophenyl)-3-nitrobenzamide
CID 115930795
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016
2-chloro-3-fluoro-N-(2-hydroxy-6-nitrophenyl)benzamide
CID 107681321
N-[2-bromo-6-(difluoromethoxy)-4-fluorophenyl]-2-fluoro-3-nitrobenzamide
CID 118203716
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
3-bromo-2-chloro-N-(4-fluoro-2-nitrophenyl)benzamide
CID 103979841
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide (CID 87289162) is 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is UPKKSVOEZCYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2ClF7N2O3/c17-8-4-6(14(20,15(21,22)23)16(24,25)26)5-9(18)12(8)27-13(29)7-2-1-3-10(11(7)19)28(30)31/h1-5H,(H,27,29).
What are the key properties of 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide?
2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 602.48 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 87289162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).