N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide

C16H8ClF3N4O5 — CID 173398367

IUPACN-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1c([N+](=O)[O-])cc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H8ClF3N4O5/c1-7-4-9(16(18,19)20)2-3-10(7)15(25)22-13-11(23(26)27)5-8(6-21)12(17)14(13)24(28)29/h2-5H,1H3,(H,22,25)
InChIKeyNGQKEAMNOBGSCM-UHFFFAOYSA-N
MW428.71 g/mol
LogP4.61
Rot. Bonds4

About N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide

N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide (PubChem CID 173398367) has the molecular formula C16H8ClF3N4O5 and a molecular weight of 428.71 g/mol. Its IUPAC name is N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide
PubChem CID173398367
Molecular FormulaC16H8ClF3N4O5
Molecular Weight428.71 g/mol
Exact Mass428.01
IUPAC NameN-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)ccc1C(=O)Nc1c([N+](=O)[O-])cc(C#N)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H8ClF3N4O5/c1-7-4-9(16(18,19)20)2-3-10(7)15(25)22-13-11(23(26)27)5-8(6-21)12(17)14(13)24(28)29/h2-5H,1H3,(H,22,25)
InChIKeyNGQKEAMNOBGSCM-UHFFFAOYSA-N
XLogP4.61
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
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
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide (CID 173398367) is N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide is Cc1cc(C(F)(F)F)ccc1C(=O)Nc1c([N+](=O)[O-])cc(C#N)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is NGQKEAMNOBGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4O5/c1-7-4-9(16(18,19)20)2-3-10(7)15(25)22-13-11(23(26)27)5-8(6-21)12(17)14(13)24(28)29/h2-5H,1H3,(H,22,25).
What are the key properties of N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide?
N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 428.71 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyano-2,6-dinitrophenyl)-2-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 173398367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).