2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide

C10H8ClF3N2O3 — CID 55175918

IUPAC2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H8ClF3N2O3/c11-8-2-1-6(16(18)19)5-7(8)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyMIJLTRVWXRCVOO-UHFFFAOYSA-N
MW296.63 g/mol
LogP2.93
Rot. Bonds4

About 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide

2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 55175918) has the molecular formula C10H8ClF3N2O3 and a molecular weight of 296.63 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID55175918
Molecular FormulaC10H8ClF3N2O3
Molecular Weight296.63 g/mol
Exact Mass296.02
IUPAC Name2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H8ClF3N2O3/c11-8-2-1-6(16(18)19)5-7(8)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17)
InChIKeyMIJLTRVWXRCVOO-UHFFFAOYSA-N
XLogP2.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 52.93
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-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide (CID 55175918) is 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is MIJLTRVWXRCVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3/c11-8-2-1-6(16(18)19)5-7(8)9(17)15-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,17).
What are the key properties of 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 296.63 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 55175918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).