N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline

C16H17ClFNO2 — CID 115761993

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cc(Cl)ccc2F)ccc1OC
InChIInChI=1S/C16H17ClFNO2/c1-3-21-16-9-13(5-7-15(16)20-2)19-10-11-8-12(17)4-6-14(11)18/h4-9,19H,3,10H2,1-2H3
InChIKeyXHAXUYJFZYNISE-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.50
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline

N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline (PubChem CID 115761993) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
PubChem CID115761993
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cc(Cl)ccc2F)ccc1OC
InChIInChI=1S/C16H17ClFNO2/c1-3-21-16-9-13(5-7-15(16)20-2)19-10-11-8-12(17)4-6-14(11)18/h4-9,19H,3,10H2,1-2H3
InChIKeyXHAXUYJFZYNISE-UHFFFAOYSA-N
XLogP4.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
N-[(2-chloro-3-fluorophenyl)methyl]-3,4-dimethoxyaniline
CID 115982783
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline (CID 115761993) is N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline is CCOc1cc(NCc2cc(Cl)ccc2F)ccc1OC.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The InChIKey is XHAXUYJFZYNISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-3-21-16-9-13(5-7-15(16)20-2)19-10-11-8-12(17)4-6-14(11)18/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline?
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline has a molecular weight of 309.77 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline is sourced from PubChem (CID 115761993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).