5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline

C12H17FN2O4 — CID 107302311

IUPAC5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
SMILESCOCCOCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-18-7-8-19-6-2-5-14-11-9-10(13)3-4-12(11)15(16)17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyYIGCGZZQDPXAOD-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.20
Rot. Bonds9

About 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline

5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline (PubChem CID 107302311) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
PubChem CID107302311
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
SMILESCOCCOCCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-18-7-8-19-6-2-5-14-11-9-10(13)3-4-12(11)15(16)17/h3-4,9,14H,2,5-8H2,1H3
InChIKeyYIGCGZZQDPXAOD-UHFFFAOYSA-N
XLogP2.20
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
5-fluoro-2-nitro-N-propylaniline
CID 50987928
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
4-fluoro-2-iodo-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409573
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
CID 18695390
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
N,N-diethyl-3-(5-fluoro-2-nitroanilino)propanamide
CID 62376068

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline (CID 107302311) is 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline is COCCOCCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline?
The InChIKey is YIGCGZZQDPXAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-18-7-8-19-6-2-5-14-11-9-10(13)3-4-12(11)15(16)17/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline?
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline has a molecular weight of 272.28 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline is sourced from PubChem (CID 107302311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).