N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline

C14H13FN2O2 — CID 78918499

IUPACN-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCc1cccc(F)c1
InChIInChI=1S/C14H13FN2O2/c1-10-4-2-7-13(17(18)19)14(10)16-9-11-5-3-6-12(15)8-11/h2-8,16H,9H2,1H3
InChIKeyHVOKDANAIQSJKU-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.65
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline

N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline (PubChem CID 78918499) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
PubChem CID78918499
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC NameN-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCc1cccc(F)c1
InChIInChI=1S/C14H13FN2O2/c1-10-4-2-7-13(17(18)19)14(10)16-9-11-5-3-6-12(15)8-11/h2-8,16H,9H2,1H3
InChIKeyHVOKDANAIQSJKU-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.65
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-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2-chloro-N-[(3-fluorophenyl)methyl]-6-methylaniline
CID 66253216
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline (CID 78918499) is N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline?
The InChIKey is HVOKDANAIQSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-10-4-2-7-13(17(18)19)14(10)16-9-11-5-3-6-12(15)8-11/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline?
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline has a molecular weight of 260.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 78918499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).