2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide

C15H10ClF3N2O3 — CID 134418769

IUPAC2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide
SMILESO=C(NCC(F)(F)c1ccccc1)c1cc([N+](=O)[O-])cc(F)c1Cl
InChIInChI=1S/C15H10ClF3N2O3/c16-13-11(6-10(21(23)24)7-12(13)17)14(22)20-8-15(18,19)9-4-2-1-3-5-9/h1-7H,8H2,(H,20,22)
InChIKeyBHRGOFMPHJVAFA-UHFFFAOYSA-N
MW358.70 g/mol
LogP3.91
Rot. Bonds5

About 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide

2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide (PubChem CID 134418769) has the molecular formula C15H10ClF3N2O3 and a molecular weight of 358.70 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide
PubChem CID134418769
Molecular FormulaC15H10ClF3N2O3
Molecular Weight358.70 g/mol
Exact Mass358.03
IUPAC Name2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide
SMILESO=C(NCC(F)(F)c1ccccc1)c1cc([N+](=O)[O-])cc(F)c1Cl
InChIInChI=1S/C15H10ClF3N2O3/c16-13-11(6-10(21(23)24)7-12(13)17)14(22)20-8-15(18,19)9-4-2-1-3-5-9/h1-7H,8H2,(H,20,22)
InChIKeyBHRGOFMPHJVAFA-UHFFFAOYSA-N
XLogP3.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 53.91
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

2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90498003
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
N-(2,2-difluoro-2-phenylethyl)pyridine-2-carboxamide
CID 162399417
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide (CID 134418769) is 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide is O=C(NCC(F)(F)c1ccccc1)c1cc([N+](=O)[O-])cc(F)c1Cl.
What is the InChIKey of 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide?
The InChIKey is BHRGOFMPHJVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3/c16-13-11(6-10(21(23)24)7-12(13)17)14(22)20-8-15(18,19)9-4-2-1-3-5-9/h1-7H,8H2,(H,20,22).
What are the key properties of 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide?
2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide has a molecular weight of 358.70 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoro-2-phenylethyl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 134418769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).