4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide

C16H14FN3O3 — CID 7892893

IUPAC4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14FN3O3/c17-11-2-4-13(5-3-11)19-16(21)10-1-8-14(18-12-6-7-12)15(9-10)20(22)23/h1-5,8-9,12,18H,6-7H2,(H,19,21)
InChIKeyVKIOUSBPNJJTET-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.56
Rot. Bonds5

About 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide (PubChem CID 7892893) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
PubChem CID7892893
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14FN3O3/c17-11-2-4-13(5-3-11)19-16(21)10-1-8-14(18-12-6-7-12)15(9-10)20(22)23/h1-5,8-9,12,18H,6-7H2,(H,19,21)
InChIKeyVKIOUSBPNJJTET-UHFFFAOYSA-N
XLogP3.56
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467941
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide (CID 7892893) is 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide is O=C(Nc1ccc(F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide?
The InChIKey is VKIOUSBPNJJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-11-2-4-13(5-3-11)19-16(21)10-1-8-14(18-12-6-7-12)15(9-10)20(22)23/h1-5,8-9,12,18H,6-7H2,(H,19,21).
What are the key properties of 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide has a molecular weight of 315.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide is sourced from PubChem (CID 7892893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).