4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline

C16H17F2NO — CID 115743256

IUPAC4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(F)cc2C)cc1F
InChIInChI=1S/C16H17F2NO/c1-3-20-16-7-6-14(9-15(16)18)19-10-12-4-5-13(17)8-11(12)2/h4-9,19H,3,10H2,1-2H3
InChIKeyGPCVHERVIBGCAS-UHFFFAOYSA-N
MW277.31 g/mol
LogP4.28
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline

4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline (PubChem CID 115743256) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
PubChem CID115743256
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(F)cc2C)cc1F
InChIInChI=1S/C16H17F2NO/c1-3-20-16-7-6-14(9-15(16)18)19-10-12-4-5-13(17)8-11(12)2/h4-9,19H,3,10H2,1-2H3
InChIKeyGPCVHERVIBGCAS-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline (CID 115743256) is 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline is CCOc1ccc(NCc2ccc(F)cc2C)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The InChIKey is GPCVHERVIBGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-3-20-16-7-6-14(9-15(16)18)19-10-12-4-5-13(17)8-11(12)2/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline has a molecular weight of 277.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline is sourced from PubChem (CID 115743256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).