1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol

C14H21FINO3 — CID 79769591

IUPAC1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CNc1ccc(F)cc1I
InChIInChI=1S/C14H21FINO3/c1-10(2)20-6-5-19-9-12(18)8-17-14-4-3-11(15)7-13(14)16/h3-4,7,10,12,17-18H,5-6,8-9H2,1-2H3
InChIKeyXUSJXCWVPSSQNM-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.64
Rot. Bonds9

About 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol

1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol (PubChem CID 79769591) has the molecular formula C14H21FINO3 and a molecular weight of 397.23 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
PubChem CID79769591
Molecular FormulaC14H21FINO3
Molecular Weight397.23 g/mol
Exact Mass397.06
IUPAC Name1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CNc1ccc(F)cc1I
InChIInChI=1S/C14H21FINO3/c1-10(2)20-6-5-19-9-12(18)8-17-14-4-3-11(15)7-13(14)16/h3-4,7,10,12,17-18H,5-6,8-9H2,1-2H3
InChIKeyXUSJXCWVPSSQNM-UHFFFAOYSA-N
XLogP2.64
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-difluorophenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 63794811
1-(4-fluoro-2-iodoanilino)-3-(2-methylphenoxy)propan-2-ol
CID 79759629
1-(4-fluoro-2-iodoanilino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 79769188
1-(2-propan-2-yloxyethoxy)-3-(2,4,5-trichloroanilino)propan-2-ol
CID 60896346
1-(4-fluoro-2-iodoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 79759481
1-(5-chloro-2-methoxyanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60897921
1-(2-bromo-6-chloro-4-fluoroanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 107611301
4-fluoro-2-iodo-N-(2-methylbutyl)aniline
CID 79769161
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(2-iodoanilino)-3-propan-2-yloxypropan-2-ol
CID 60902154
1-(4-propan-2-ylanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60896578
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The IUPAC name of 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol (CID 79769591) is 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The canonical SMILES for 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol is CC(C)OCCOCC(O)CNc1ccc(F)cc1I.
What is the InChIKey of 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The InChIKey is XUSJXCWVPSSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FINO3/c1-10(2)20-6-5-19-9-12(18)8-17-14-4-3-11(15)7-13(14)16/h3-4,7,10,12,17-18H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol?
1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol has a molecular weight of 397.23 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodoanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol is sourced from PubChem (CID 79769591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).