N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide

C19H19FN2O4 — CID 27450099

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O4/c20-15-7-5-14(6-8-15)19(9-11-26-12-10-19)13-21-18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2,(H,21,23)
InChIKeyNKPBOPGUXNYVMK-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.21
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide (PubChem CID 27450099) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide
PubChem CID27450099
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide
SMILESO=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN2O4/c20-15-7-5-14(6-8-15)19(9-11-26-12-10-19)13-21-18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2,(H,21,23)
InChIKeyNKPBOPGUXNYVMK-UHFFFAOYSA-N
XLogP3.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.21
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449958
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 42266014
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
4-chloro-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-nitrobenzamide
CID 60555753
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
2-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119945234
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
CID 103849499
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-oxo-4-phenylbutanamide
CID 47070990

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide (CID 27450099) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide is O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide?
The InChIKey is NKPBOPGUXNYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c20-15-7-5-14(6-8-15)19(9-11-26-12-10-19)13-21-18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2,(H,21,23).
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide has a molecular weight of 358.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 27450099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).