N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide

C14H16F2N2O3 — CID 104705327

IUPACN-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
SMILESCCC1(CNC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCC1
InChIInChI=1S/C14H16F2N2O3/c1-2-14(4-3-5-14)8-17-13(19)9-6-11(16)12(18(20)21)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,17,19)
InChIKeyMCTZHULTBDIRED-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.18
Rot. Bonds5

About N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide

N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide (PubChem CID 104705327) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
PubChem CID104705327
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC NameN-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
SMILESCCC1(CNC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCC1
InChIInChI=1S/C14H16F2N2O3/c1-2-14(4-3-5-14)8-17-13(19)9-6-11(16)12(18(20)21)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,17,19)
InChIKeyMCTZHULTBDIRED-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-ethylcyclobutyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103741643
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-[(1-ethylcyclobutyl)methyl]-2-(methylamino)-5-nitrobenzamide
CID 103741365
4-bromo-N-[(1-ethylcyclobutyl)methyl]-2-fluorobenzamide
CID 103741352
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide (CID 104705327) is N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide is CCC1(CNC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CCC1.
What is the InChIKey of N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide?
The InChIKey is MCTZHULTBDIRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-2-14(4-3-5-14)8-17-13(19)9-6-11(16)12(18(20)21)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,17,19).
What are the key properties of N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide?
N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide has a molecular weight of 298.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104705327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).