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

C15H7ClF6N2O3 — CID 18228197

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H7ClF6N2O3/c16-12-2-1-10(24(26)27)6-11(12)13(25)23-9-4-7(14(17,18)19)3-8(5-9)15(20,21)22/h1-6H,(H,23,25)
InChIKeyJQLPWKKFJLBWDQ-UHFFFAOYSA-N
MW412.67 g/mol
LogP5.54
Rot. Bonds3

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide (PubChem CID 18228197) has the molecular formula C15H7ClF6N2O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide
PubChem CID18228197
Molecular FormulaC15H7ClF6N2O3
Molecular Weight412.67 g/mol
Exact Mass412.00
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H7ClF6N2O3/c16-12-2-1-10(24(26)27)6-11(12)13(25)23-9-4-7(14(17,18)19)3-8(5-9)15(20,21)22/h1-6H,(H,23,25)
InChIKeyJQLPWKKFJLBWDQ-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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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide (CID 18228197) is N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide?
The InChIKey is JQLPWKKFJLBWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6N2O3/c16-12-2-1-10(24(26)27)6-11(12)13(25)23-9-4-7(14(17,18)19)3-8(5-9)15(20,21)22/h1-6H,(H,23,25).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-nitrobenzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-5-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]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 18228197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).