3-fluoro-5-(octoxymethyl)aniline

C15H24FNO — CID 112646497

IUPAC3-fluoro-5-(octoxymethyl)aniline
SMILESCCCCCCCCOCc1cc(N)cc(F)c1
InChIInChI=1S/C15H24FNO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12,17H2,1H3
InChIKeyNLYQAVSUZUFGHO-UHFFFAOYSA-N
MW253.36 g/mol
LogP4.28
Rot. Bonds9

About 3-fluoro-5-(octoxymethyl)aniline

3-fluoro-5-(octoxymethyl)aniline (PubChem CID 112646497) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is 3-fluoro-5-(octoxymethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(octoxymethyl)aniline
PubChem CID112646497
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name3-fluoro-5-(octoxymethyl)aniline
SMILESCCCCCCCCOCc1cc(N)cc(F)c1
InChIInChI=1S/C15H24FNO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12,17H2,1H3
InChIKeyNLYQAVSUZUFGHO-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
5-fluoro-2-(hexoxymethyl)aniline
CID 64768637
2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
5-(butoxymethyl)-1,2,3-trifluorobenzene
CID 91719120
2,6-dibromo-4-(hexoxymethyl)pyridine
CID 11002629
4-(hexoxymethyl)-2,6-diiodopyridine
CID 11525108
[2-fluoro-5-(heptoxymethyl)phenyl]methanamine
CID 107878945
3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
CID 112645907
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(octoxymethyl)aniline?
The IUPAC name of 3-fluoro-5-(octoxymethyl)aniline (CID 112646497) is 3-fluoro-5-(octoxymethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(octoxymethyl)aniline?
The canonical SMILES for 3-fluoro-5-(octoxymethyl)aniline is CCCCCCCCOCc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(octoxymethyl)aniline?
The InChIKey is NLYQAVSUZUFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-2-3-4-5-6-7-8-18-12-13-9-14(16)11-15(17)10-13/h9-11H,2-8,12,17H2,1H3.
What are the key properties of 3-fluoro-5-(octoxymethyl)aniline?
3-fluoro-5-(octoxymethyl)aniline has a molecular weight of 253.36 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(octoxymethyl)aniline is sourced from PubChem (CID 112646497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).