2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C16H11ClF5N3O4 — CID 86666470

IUPAC2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])c(NCC(F)F)cc1Cl
InChIInChI=1S/C16H11ClF5N3O4/c17-11-6-12(23-7-14(18)19)13(25(27)28)5-10(11)15(26)24-8-1-3-9(4-2-8)29-16(20,21)22/h1-6,14,23H,7H2,(H,24,26)
InChIKeyRIUPSXXTEOMDNU-UHFFFAOYSA-N
MW439.72 g/mol
LogP5.08
Rot. Bonds7

About 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 86666470) has the molecular formula C16H11ClF5N3O4 and a molecular weight of 439.72 g/mol. Its IUPAC name is 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID86666470
Molecular FormulaC16H11ClF5N3O4
Molecular Weight439.72 g/mol
Exact Mass439.04
IUPAC Name2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])c(NCC(F)F)cc1Cl
InChIInChI=1S/C16H11ClF5N3O4/c17-11-6-12(23-7-14(18)19)13(25(27)28)5-10(11)15(26)24-8-1-3-9(4-2-8)29-16(20,21)22/h1-6,14,23H,7H2,(H,24,26)
InChIKeyRIUPSXXTEOMDNU-UHFFFAOYSA-N
XLogP5.08
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.72
LogP ≤ 55.08
H-Bond Donors ≤ 52
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

2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 5001332
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
4-[(2-hydroxy-2-methylpropyl)amino]-2-morpholin-2-yl-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 67957326
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
2-(2,4-dimethyl-5-nitroanilino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 112799220
5-amino-4-(2,2-difluoroethylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666472
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate
CID 167277823
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 86666470) is 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])c(NCC(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is RIUPSXXTEOMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5N3O4/c17-11-6-12(23-7-14(18)19)13(25(27)28)5-10(11)15(26)24-8-1-3-9(4-2-8)29-16(20,21)22/h1-6,14,23H,7H2,(H,24,26).
What are the key properties of 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 439.72 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 86666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).