N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline

C15H15ClFNO — CID 114841290

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C15H15ClFNO/c1-2-19-14-6-4-13(5-7-14)18-10-11-9-12(16)3-8-15(11)17/h3-9,18H,2,10H2,1H3
InChIKeyOFBUPRXENVPCAG-UHFFFAOYSA-N
MW279.74 g/mol
LogP4.49
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline

N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline (PubChem CID 114841290) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
PubChem CID114841290
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C15H15ClFNO/c1-2-19-14-6-4-13(5-7-14)18-10-11-9-12(16)3-8-15(11)17/h3-9,18H,2,10H2,1H3
InChIKeyOFBUPRXENVPCAG-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 54.49
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

N-[(2-chloro-3-fluorophenyl)methyl]-4-ethoxyaniline
CID 112651757
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenoxy]acetamide
CID 115761971
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053753
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 114841599
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline (CID 114841290) is N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Cl)ccc2F)cc1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline?
The InChIKey is OFBUPRXENVPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-2-19-14-6-4-13(5-7-14)18-10-11-9-12(16)3-8-15(11)17/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline?
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline has a molecular weight of 279.74 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 114841290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).