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

C13H17FN2O4 — CID 62680732

IUPACN-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-2-3-6-15(7-8-17)13(18)10-4-5-12(16(19)20)11(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyCIWJFOQYMNOJAS-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.97
Rot. Bonds7

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

N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide (PubChem CID 62680732) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
PubChem CID62680732
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-2-3-6-15(7-8-17)13(18)10-4-5-12(16(19)20)11(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyCIWJFOQYMNOJAS-UHFFFAOYSA-N
XLogP1.97
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.97
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,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
N-butyl-4-fluoro-N-(2-hydroxyethyl)-3-methylbenzamide
CID 63213761
4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855712
N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227
5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62160550
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide?
The IUPAC name of N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide (CID 62680732) is N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide.
What is the SMILES notation for N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide?
The canonical SMILES for N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide is CCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide?
The InChIKey is CIWJFOQYMNOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-2-3-6-15(7-8-17)13(18)10-4-5-12(16(19)20)11(14)9-10/h4-5,9,17H,2-3,6-8H2,1H3.
What are the key properties of N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide?
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 62680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).