2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide

C15H5Cl2F6N3O5 — CID 14478865

IUPAC2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H5Cl2F6N3O5/c16-8-3-5(14(18,19)20)1-2-6(8)13(27)24-11-9(25(28)29)4-7(15(21,22)23)10(17)12(11)26(30)31/h1-4H,(H,24,27)
InChIKeyUWETWSFGHBCJFJ-UHFFFAOYSA-N
MW492.12 g/mol
LogP6.10
Rot. Bonds4

About 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 14478865) has the molecular formula C15H5Cl2F6N3O5 and a molecular weight of 492.12 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID14478865
Molecular FormulaC15H5Cl2F6N3O5
Molecular Weight492.12 g/mol
Exact Mass490.95
IUPAC Name2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H5Cl2F6N3O5/c16-8-3-5(14(18,19)20)1-2-6(8)13(27)24-11-9(25(28)29)4-7(15(21,22)23)10(17)12(11)26(30)31/h1-4H,(H,24,27)
InChIKeyUWETWSFGHBCJFJ-UHFFFAOYSA-N
XLogP6.10
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.12
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide
CID 173398367
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
CID 175469139
CID 175469139
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (CID 14478865) is 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is UWETWSFGHBCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl2F6N3O5/c16-8-3-5(14(18,19)20)1-2-6(8)13(27)24-11-9(25(28)29)4-7(15(21,22)23)10(17)12(11)26(30)31/h1-4H,(H,24,27).
What are the key properties of 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 492.12 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 14478865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).