N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C16H13F3N2O5 — CID 60561957

IUPACN-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1ccc(O)c(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O5/c1-9-2-5-14(22)12(6-9)20-15(23)11-7-10(26-8-16(17,18)19)3-4-13(11)21(24)25/h2-7,22H,8H2,1H3,(H,20,23)
InChIKeyCBXDTUUYCGCKCF-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.80
Rot. Bonds5

About N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 60561957) has the molecular formula C16H13F3N2O5 and a molecular weight of 370.28 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID60561957
Molecular FormulaC16H13F3N2O5
Molecular Weight370.28 g/mol
Exact Mass370.08
IUPAC NameN-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1ccc(O)c(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O5/c1-9-2-5-14(22)12(6-9)20-15(23)11-7-10(26-8-16(17,18)19)3-4-13(11)21(24)25/h2-7,22H,8H2,1H3,(H,20,23)
InChIKeyCBXDTUUYCGCKCF-UHFFFAOYSA-N
XLogP3.80
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
CID 55748340
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55739206
[4-(methylamino)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone;hydrochloride
CID 119561001

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 60561957) is N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is Cc1ccc(O)c(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is CBXDTUUYCGCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5/c1-9-2-5-14(22)12(6-9)20-15(23)11-7-10(26-8-16(17,18)19)3-4-13(11)21(24)25/h2-7,22H,8H2,1H3,(H,20,23).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 370.28 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 60561957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).