4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline

C17H15FINO2 — CID 126208745

IUPAC4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H15FINO2/c1-3-8-22-17-15(19)9-12(10-16(17)21-2)11-20-14-6-4-13(18)5-7-14/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyUDCCFWDNEZERSF-UHFFFAOYSA-N
MW411.21 g/mol
LogP4.06
Rot. Bonds6

About 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline

4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 126208745) has the molecular formula C17H15FINO2 and a molecular weight of 411.21 g/mol. Its IUPAC name is 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID126208745
Molecular FormulaC17H15FINO2
Molecular Weight411.21 g/mol
Exact Mass411.01
IUPAC Name4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H15FINO2/c1-3-8-22-17-15(19)9-12(10-16(17)21-2)11-20-14-6-4-13(18)5-7-14/h1,4-7,9-10,20H,8,11H2,2H3
InChIKeyUDCCFWDNEZERSF-UHFFFAOYSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 133169194
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126118933
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline (CID 126208745) is 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is UDCCFWDNEZERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FINO2/c1-3-8-22-17-15(19)9-12(10-16(17)21-2)11-20-14-6-4-13(18)5-7-14/h1,4-7,9-10,20H,8,11H2,2H3.
What are the key properties of 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 411.21 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 126208745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).