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

C16H10Cl2F4N2O4 — CID 5063007

IUPAC4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)C(F)F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2F4N2O4/c17-9-2-4-13(28-7-16(21,22)15(19)20)11(6-9)23-14(25)8-1-3-10(18)12(5-8)24(26)27/h1-6,15H,7H2,(H,23,25)
InChIKeyFZJDWNRMUHNIIV-UHFFFAOYSA-N
MW441.16 g/mol
LogP5.43
Rot. Bonds7

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

4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide (PubChem CID 5063007) has the molecular formula C16H10Cl2F4N2O4 and a molecular weight of 441.16 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
PubChem CID5063007
Molecular FormulaC16H10Cl2F4N2O4
Molecular Weight441.16 g/mol
Exact Mass440.00
IUPAC Name4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)C(F)F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2F4N2O4/c17-9-2-4-13(28-7-16(21,22)15(19)20)11(6-9)23-14(25)8-1-3-10(18)12(5-8)24(26)27/h1-6,15H,7H2,(H,23,25)
InChIKeyFZJDWNRMUHNIIV-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

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 132827479
4-bromo-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 1247533
3-[(4-chlorobenzoyl)amino]-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 7302997
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
4-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103577982
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
CID 132835456
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide (CID 5063007) is 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide is O=C(Nc1cc(Cl)ccc1OCC(F)(F)C(F)F)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide?
The InChIKey is FZJDWNRMUHNIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F4N2O4/c17-9-2-4-13(28-7-16(21,22)15(19)20)11(6-9)23-14(25)8-1-3-10(18)12(5-8)24(26)27/h1-6,15H,7H2,(H,23,25).
What are the key properties of 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide?
4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide 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 4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 5063007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).