2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline

C9H12FN3O2 — CID 57415949

IUPAC2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline
SMILESNCc1c(NCCF)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O2/c10-4-5-12-8-2-1-3-9(13(14)15)7(8)6-11/h1-3,12H,4-6,11H2
InChIKeyVNDRAABWXGFNHJ-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.43
Rot. Bonds5

About 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline

2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline (PubChem CID 57415949) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline
PubChem CID57415949
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline
SMILESNCc1c(NCCF)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12FN3O2/c10-4-5-12-8-2-1-3-9(13(14)15)7(8)6-11/h1-3,12H,4-6,11H2
InChIKeyVNDRAABWXGFNHJ-UHFFFAOYSA-N
XLogP1.43
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.43
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

2-(aminomethyl)-3-nitro-N-propan-2-ylaniline
CID 57415948
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
CID 114384183
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline?
The IUPAC name of 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline (CID 57415949) is 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline.
What is the SMILES notation for 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline?
The canonical SMILES for 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline is NCc1c(NCCF)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline?
The InChIKey is VNDRAABWXGFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c10-4-5-12-8-2-1-3-9(13(14)15)7(8)6-11/h1-3,12H,4-6,11H2.
What are the key properties of 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline?
2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline has a molecular weight of 213.21 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-fluoroethyl)-3-nitroaniline is sourced from PubChem (CID 57415949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).