2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide

C16H10Cl2F4N2O4 — CID 19579663

IUPAC2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
SMILESO=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H10Cl2F4N2O4/c17-8-1-2-13(18)12(3-8)14(25)23-9-4-10(24(26)27)6-11(5-9)28-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,23,25)
InChIKeyJBLWDNBOSMDGOH-UHFFFAOYSA-N
MW441.16 g/mol
LogP5.43
Rot. Bonds7

About 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide

2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide (PubChem CID 19579663) has the molecular formula C16H10Cl2F4N2O4 and a molecular weight of 441.16 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
PubChem CID19579663
Molecular FormulaC16H10Cl2F4N2O4
Molecular Weight441.16 g/mol
Exact Mass440.00
IUPAC Name2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
SMILESO=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H10Cl2F4N2O4/c17-8-1-2-13(18)12(3-8)14(25)23-9-4-10(24(26)27)6-11(5-9)28-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,23,25)
InChIKeyJBLWDNBOSMDGOH-UHFFFAOYSA-N
XLogP5.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.16
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
CID 168541403
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327
4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
CID 5063007
methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678377
methyl 6-methyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678371
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
CID 2910312
4-chloro-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803634

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide (CID 19579663) is 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide is O=C(Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide?
The InChIKey is JBLWDNBOSMDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N2O4/c17-8-1-2-13(18)12(3-8)14(25)23-9-4-10(24(26)27)6-11(5-9)28-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,23,25).
What are the key properties of 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide?
2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide has a molecular weight of 441.16 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide is sourced from PubChem (CID 19579663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).