N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline

C11H15FN2O4 — CID 113368856

IUPACN-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
SMILESCOCC(CNc1ccc([N+](=O)[O-])cc1F)OC
InChIInChI=1S/C11H15FN2O4/c1-17-7-9(18-2)6-13-11-4-3-8(14(15)16)5-10(11)12/h3-5,9,13H,6-7H2,1-2H3
InChIKeyVDBMHMICEIYWNQ-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.81
Rot. Bonds7

About N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline

N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline (PubChem CID 113368856) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
PubChem CID113368856
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC NameN-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
SMILESCOCC(CNc1ccc([N+](=O)[O-])cc1F)OC
InChIInChI=1S/C11H15FN2O4/c1-17-7-9(18-2)6-13-11-4-3-8(14(15)16)5-10(11)12/h3-5,9,13H,6-7H2,1-2H3
InChIKeyVDBMHMICEIYWNQ-UHFFFAOYSA-N
XLogP1.81
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
CID 113368842
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
CID 114100253
4-amino-N-(2-fluoro-4-nitrophenyl)-3-methoxybutanamide
CID 103155684

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline (CID 113368856) is N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline is COCC(CNc1ccc([N+](=O)[O-])cc1F)OC.
What is the InChIKey of N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline?
The InChIKey is VDBMHMICEIYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-17-7-9(18-2)6-13-11-4-3-8(14(15)16)5-10(11)12/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline?
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline has a molecular weight of 258.25 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 113368856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).