N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline

C15H15FN2O3 — CID 60872206

IUPACN-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESCCOc1cccc(CNc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-15-7-6-12(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyAQRNUABPGSUIOQ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.74
Rot. Bonds6

About N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline

N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 60872206) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID60872206
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESCCOc1cccc(CNc2ccc([N+](=O)[O-])cc2F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-15-7-6-12(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyAQRNUABPGSUIOQ-UHFFFAOYSA-N
XLogP3.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide
CID 60579251
N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
CID 71820489
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
2-chloro-N-[(3-ethoxyphenyl)methyl]-4-fluoroaniline
CID 60873888
N-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline (CID 60872206) is N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline is CCOc1cccc(CNc2ccc([N+](=O)[O-])cc2F)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is AQRNUABPGSUIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-21-13-5-3-4-11(8-13)10-17-15-7-6-12(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline?
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 60872206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).