5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide

C16H12ClF3N2O4 — CID 57091219

IUPAC5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide
SMILESNC(=O)c1cc(CCOc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O4/c17-12-8-10(16(18,19)20)2-4-14(12)26-6-5-9-1-3-13(22(24)25)11(7-9)15(21)23/h1-4,7-8H,5-6H2,(H2,21,23)
InChIKeyHCBGLACLSUSKIB-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.99
Rot. Bonds6

About 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide

5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide (PubChem CID 57091219) has the molecular formula C16H12ClF3N2O4 and a molecular weight of 388.73 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide
PubChem CID57091219
Molecular FormulaC16H12ClF3N2O4
Molecular Weight388.73 g/mol
Exact Mass388.04
IUPAC Name5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide
SMILESNC(=O)c1cc(CCOc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O4/c17-12-8-10(16(18,19)20)2-4-14(12)26-6-5-9-1-3-13(22(24)25)11(7-9)15(21)23/h1-4,7-8H,5-6H2,(H2,21,23)
InChIKeyHCBGLACLSUSKIB-UHFFFAOYSA-N
XLogP3.99
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.99
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'}

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 3-carbamoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 70488428

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide?
The IUPAC name of 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide (CID 57091219) is 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide is NC(=O)c1cc(CCOc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide?
The InChIKey is HCBGLACLSUSKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4/c17-12-8-10(16(18,19)20)2-4-14(12)26-6-5-9-1-3-13(22(24)25)11(7-9)15(21)23/h1-4,7-8H,5-6H2,(H2,21,23).
What are the key properties of 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide?
5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide has a molecular weight of 388.73 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 57091219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).