N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide

C15H7ClF6N2O3 — CID 34198576

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H7ClF6N2O3/c16-9-1-2-11(12(6-9)24(26)27)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,25)
InChIKeyWOQBGZGGXPOBTF-UHFFFAOYSA-N
MW412.67 g/mol
LogP5.54
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide (PubChem CID 34198576) has the molecular formula C15H7ClF6N2O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
PubChem CID34198576
Molecular FormulaC15H7ClF6N2O3
Molecular Weight412.67 g/mol
Exact Mass412.00
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H7ClF6N2O3/c16-9-1-2-11(12(6-9)24(26)27)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,25)
InChIKeyWOQBGZGGXPOBTF-UHFFFAOYSA-N
XLogP5.54
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.54
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

4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
4-chloro-2-nitro-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 46467097
4-chloro-N-naphthalen-2-yl-2-nitrobenzamide
CID 896015
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
4-chloro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 64786289

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide (CID 34198576) is N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide?
The InChIKey is WOQBGZGGXPOBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6N2O3/c16-9-1-2-11(12(6-9)24(26)27)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,25).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide has a molecular weight of 412.67 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 34198576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).