N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide

C13H15FN2O4 — CID 102861526

IUPACN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N(CCO)C1CCC1
InChIInChI=1S/C13H15FN2O4/c14-11-5-4-9(8-12(11)16(19)20)13(18)15(6-7-17)10-2-1-3-10/h4-5,8,10,17H,1-3,6-7H2
InChIKeyLPDXLPGKPTWLSK-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.72
Rot. Bonds5

About N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide

N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide (PubChem CID 102861526) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
PubChem CID102861526
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC NameN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N(CCO)C1CCC1
InChIInChI=1S/C13H15FN2O4/c14-11-5-4-9(8-12(11)16(19)20)13(18)15(6-7-17)10-2-1-3-10/h4-5,8,10,17H,1-3,6-7H2
InChIKeyLPDXLPGKPTWLSK-UHFFFAOYSA-N
XLogP1.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.72
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-cyclobutyl-3-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102861502
3-bromo-N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 102684435
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 102684653
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609
1-N,4-N-dicyclohexyl-1-N,4-N-bis(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 3317185
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
3-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-4-iodobenzamide
CID 102685010

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide?
The IUPAC name of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide (CID 102861526) is N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide.
What is the SMILES notation for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide?
The canonical SMILES for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide is O=C(c1ccc(F)c([N+](=O)[O-])c1)N(CCO)C1CCC1.
What is the InChIKey of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide?
The InChIKey is LPDXLPGKPTWLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-11-5-4-9(8-12(11)16(19)20)13(18)15(6-7-17)10-2-1-3-10/h4-5,8,10,17H,1-3,6-7H2.
What are the key properties of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide?
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 102861526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).