3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide

C17H15F3N2O4 — CID 2985479

IUPAC3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N2O4/c1-10(2)26-15-7-6-12(17(18,19)20)9-14(15)21-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H,21,23)
InChIKeyGIQVONWTGMJTBZ-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.65
Rot. Bonds5

About 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 2985479) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID2985479
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N2O4/c1-10(2)26-15-7-6-12(17(18,19)20)9-14(15)21-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H,21,23)
InChIKeyGIQVONWTGMJTBZ-UHFFFAOYSA-N
XLogP4.65
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.65
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

N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2437201
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylsulfonylphenyl]-3-nitrobenzamide
CID 87233835
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 2985479) is 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide is CC(C)Oc1ccc(C(F)(F)F)cc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GIQVONWTGMJTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-10(2)26-15-7-6-12(17(18,19)20)9-14(15)21-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H,21,23).
What are the key properties of 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide?
3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 368.31 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2985479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).