2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide

C20H21F3N2O5 — CID 55748340

IUPAC2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)OCc1cccc(CNC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21F3N2O5/c1-13(2)29-11-15-5-3-4-14(8-15)10-24-19(26)17-9-16(30-12-20(21,22)23)6-7-18(17)25(27)28/h3-9,13H,10-12H2,1-2H3,(H,24,26)
InChIKeyPVLVIHKAYFKOCG-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.39
Rot. Bonds9

About 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide

2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55748340) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55748340
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)OCc1cccc(CNC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H21F3N2O5/c1-13(2)29-11-15-5-3-4-14(8-15)10-24-19(26)17-9-16(30-12-20(21,22)23)6-7-18(17)25(27)28/h3-9,13H,10-12H2,1-2H3,(H,24,26)
InChIKeyPVLVIHKAYFKOCG-UHFFFAOYSA-N
XLogP4.39
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55739206
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide (CID 55748340) is 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide is CC(C)OCc1cccc(CNC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is PVLVIHKAYFKOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-13(2)29-11-15-5-3-4-14(8-15)10-24-19(26)17-9-16(30-12-20(21,22)23)6-7-18(17)25(27)28/h3-9,13H,10-12H2,1-2H3,(H,24,26).
What are the key properties of 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide?
2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 426.39 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55748340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).