2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline

C15H16FN3O2 — CID 62208380

IUPAC2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1N)c1cccc(F)c1
InChIInChI=1S/C15H16FN3O2/c1-2-18(13-5-3-4-12(16)9-13)10-11-8-14(19(20)21)6-7-15(11)17/h3-9H,2,10,17H2,1H3
InChIKeyJUACUADLCSAGFU-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.34
Rot. Bonds5

About 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline

2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline (PubChem CID 62208380) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
PubChem CID62208380
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1N)c1cccc(F)c1
InChIInChI=1S/C15H16FN3O2/c1-2-18(13-5-3-4-12(16)9-13)10-11-8-14(19(20)21)6-7-15(11)17/h3-9H,2,10,17H2,1H3
InChIKeyJUACUADLCSAGFU-UHFFFAOYSA-N
XLogP3.34
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[(N-ethyl-3-fluoroanilino)methyl]-5-fluoroaniline
CID 64767821
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
4-nitro-2-propylaniline
CID 21492038
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80817376
2-[(N-ethyl-4-methylanilino)methyl]-4-fluoroaniline
CID 62002385
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
5-[(N-ethyl-3-fluoroanilino)methyl]furan-2-carbohydrazide
CID 63584129

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline?
The IUPAC name of 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline (CID 62208380) is 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline is CCN(Cc1cc([N+](=O)[O-])ccc1N)c1cccc(F)c1.
What is the InChIKey of 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline?
The InChIKey is JUACUADLCSAGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-2-18(13-5-3-4-12(16)9-13)10-11-8-14(19(20)21)6-7-15(11)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline?
2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline has a molecular weight of 289.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline is sourced from PubChem (CID 62208380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).