N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline

C15H14ClF2NO — CID 114487683

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2cccc(Cl)c2F)cc1F
InChIInChI=1S/C15H14ClF2NO/c1-2-20-14-7-6-11(8-13(14)17)19-9-10-4-3-5-12(16)15(10)18/h3-8,19H,2,9H2,1H3
InChIKeyNIJLXNWZJFGKDI-UHFFFAOYSA-N
MW297.73 g/mol
LogP4.63
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline

N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline (PubChem CID 114487683) has the molecular formula C15H14ClF2NO and a molecular weight of 297.73 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
PubChem CID114487683
Molecular FormulaC15H14ClF2NO
Molecular Weight297.73 g/mol
Exact Mass297.07
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2cccc(Cl)c2F)cc1F
InChIInChI=1S/C15H14ClF2NO/c1-2-20-14-7-6-11(8-13(14)17)19-9-10-4-3-5-12(16)15(10)18/h3-8,19H,2,9H2,1H3
InChIKeyNIJLXNWZJFGKDI-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 54.63
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-[(2-methylphenyl)methyl]aniline
CID 112685466
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline (CID 114487683) is N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCc2cccc(Cl)c2F)cc1F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
The InChIKey is NIJLXNWZJFGKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO/c1-2-20-14-7-6-11(8-13(14)17)19-9-10-4-3-5-12(16)15(10)18/h3-8,19H,2,9H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline?
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline has a molecular weight of 297.73 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 114487683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).