4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde

C14H11FN2O3 — CID 9112520

IUPAC4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3/c15-12-4-2-1-3-11(12)8-16-13-6-5-10(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2
InChIKeyCHLBCKKCHPIQFB-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.16
Rot. Bonds5

About 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde

4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde (PubChem CID 9112520) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
PubChem CID9112520
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11FN2O3/c15-12-4-2-1-3-11(12)8-16-13-6-5-10(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2
InChIKeyCHLBCKKCHPIQFB-UHFFFAOYSA-N
XLogP3.16
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(2-fluorophenyl)methyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641124
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde (CID 9112520) is 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde is O=Cc1ccc(NCc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is CHLBCKKCHPIQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-12-4-2-1-3-11(12)8-16-13-6-5-10(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2.
What are the key properties of 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde?
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 274.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 9112520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).