2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide

C11H11ClF2N2O4 — CID 103082387

IUPAC2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
SMILESO=C(NCCOCC(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H11ClF2N2O4/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-3-4-20-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,17)
InChIKeyPNNPIMNNLWKFMZ-UHFFFAOYSA-N
MW308.67 g/mol
LogP2.26
Rot. Bonds7

About 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide (PubChem CID 103082387) has the molecular formula C11H11ClF2N2O4 and a molecular weight of 308.67 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
PubChem CID103082387
Molecular FormulaC11H11ClF2N2O4
Molecular Weight308.67 g/mol
Exact Mass308.04
IUPAC Name2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
SMILESO=C(NCCOCC(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H11ClF2N2O4/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-3-4-20-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,17)
InChIKeyPNNPIMNNLWKFMZ-UHFFFAOYSA-N
XLogP2.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 103097014
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
4-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-2-hydroxybenzamide
CID 103097023
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide (CID 103082387) is 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide is O=C(NCCOCC(F)F)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide?
The InChIKey is PNNPIMNNLWKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O4/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-3-4-20-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,17).
What are the key properties of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide has a molecular weight of 308.67 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 103082387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).