N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline

C16H17ClFNO2 — CID 115762008

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-7-8-21-15-4-2-3-14(10-15)19-11-12-9-13(17)5-6-16(12)18/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyQTLSXTJQLVNGDW-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.12
Rot. Bonds7

About N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline

N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline (PubChem CID 115762008) 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-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
PubChem CID115762008
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C16H17ClFNO2/c1-20-7-8-21-15-4-2-3-14(10-15)19-11-12-9-13(17)5-6-16(12)18/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyQTLSXTJQLVNGDW-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[[3-(2-methoxyethoxy)anilino]methyl]phenol
CID 115951590
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
N-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 63646703
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
3-(2-methoxyethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62473686
3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529
N-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
CID 54802413
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
N-[[2-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylethoxy)aniline
CID 54802511

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline (CID 115762008) is N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCc2cc(Cl)ccc2F)c1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is QTLSXTJQLVNGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-7-8-21-15-4-2-3-14(10-15)19-11-12-9-13(17)5-6-16(12)18/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline?
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 309.77 g/mol, XLogP of 4.12, 7 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-(2-methoxyethoxy)aniline is sourced from PubChem (CID 115762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).