N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline

C15H14F3NO — CID 115587219

IUPACN-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2ccc(F)cc2F)cc1F
InChIInChI=1S/C15H14F3NO/c1-2-20-15-6-5-12(8-14(15)18)19-9-10-3-4-11(16)7-13(10)17/h3-8,19H,2,9H2,1H3
InChIKeyNAIVWQVIGVNGLN-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.11
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline

N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline (PubChem CID 115587219) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
PubChem CID115587219
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2ccc(F)cc2F)cc1F
InChIInChI=1S/C15H14F3NO/c1-2-20-15-6-5-12(8-14(15)18)19-9-10-3-4-11(16)7-13(10)17/h3-8,19H,2,9H2,1H3
InChIKeyNAIVWQVIGVNGLN-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-[(2-ethoxyphenyl)methyl]-3-fluoroaniline
CID 23793082

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline (CID 115587219) is N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCc2ccc(F)cc2F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The InChIKey is NAIVWQVIGVNGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-2-20-15-6-5-12(8-14(15)18)19-9-10-3-4-11(16)7-13(10)17/h3-8,19H,2,9H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline has a molecular weight of 281.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 115587219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).