N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline

C18H21FINO2 — CID 126207922

IUPACN-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
SMILESCCCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H21FINO2/c1-3-9-23-18-16(20)10-13(11-17(18)22-4-2)12-21-15-7-5-14(19)6-8-15/h5-8,10-11,21H,3-4,9,12H2,1-2H3
InChIKeyXIPXVNREHZKLND-UHFFFAOYSA-N
MW429.27 g/mol
LogP5.23
Rot. Bonds8

About N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline

N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 126207922) has the molecular formula C18H21FINO2 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
PubChem CID126207922
Molecular FormulaC18H21FINO2
Molecular Weight429.27 g/mol
Exact Mass429.06
IUPAC NameN-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
SMILESCCCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H21FINO2/c1-3-9-23-18-16(20)10-13(11-17(18)22-4-2)12-21-15-7-5-14(19)6-8-15/h5-8,10-11,21H,3-4,9,12H2,1-2H3
InChIKeyXIPXVNREHZKLND-UHFFFAOYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.27
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
CID 126120288
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline (CID 126207922) is N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline is CCCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is XIPXVNREHZKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FINO2/c1-3-9-23-18-16(20)10-13(11-17(18)22-4-2)12-21-15-7-5-14(19)6-8-15/h5-8,10-11,21H,3-4,9,12H2,1-2H3.
What are the key properties of N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline?
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 429.27 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 126207922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).