N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide

C14H7ClF3N3O5 — CID 3111250

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3N3O5/c15-10-4-1-7(14(16,17)18)5-11(10)19-13(22)9-3-2-8(20(23)24)6-12(9)21(25)26/h1-6H,(H,19,22)
InChIKeyQVPMXMGYLYFCJA-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.43
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide (PubChem CID 3111250) has the molecular formula C14H7ClF3N3O5 and a molecular weight of 389.67 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
PubChem CID3111250
Molecular FormulaC14H7ClF3N3O5
Molecular Weight389.67 g/mol
Exact Mass389.00
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClF3N3O5/c15-10-4-1-7(14(16,17)18)5-11(10)19-13(22)9-3-2-8(20(23)24)6-12(9)21(25)26/h1-6H,(H,19,22)
InChIKeyQVPMXMGYLYFCJA-UHFFFAOYSA-N
XLogP4.43
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.43
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-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 54787044
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
N-(2-chloro-5-nitrophenyl)-2,4-difluorobenzamide
CID 127502598
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)-3-oxopropanamide
CID 92508875
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide (CID 3111250) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide?
The InChIKey is QVPMXMGYLYFCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O5/c15-10-4-1-7(14(16,17)18)5-11(10)19-13(22)9-3-2-8(20(23)24)6-12(9)21(25)26/h1-6H,(H,19,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide has a molecular weight of 389.67 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3111250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).