(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine

C15H23BrFNO — CID 107532631

IUPAC(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine
SMILESCCCCCCC(C)Oc1ccc(CN)c(Br)c1F
InChIInChI=1S/C15H23BrFNO/c1-3-4-5-6-7-11(2)19-13-9-8-12(10-18)14(16)15(13)17/h8-9,11H,3-7,10,18H2,1-2H3
InChIKeyDYDMNDRYSDPVKU-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.78
Rot. Bonds8

About (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine

(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine (PubChem CID 107532631) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine
PubChem CID107532631
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine
SMILESCCCCCCC(C)Oc1ccc(CN)c(Br)c1F
InChIInChI=1S/C15H23BrFNO/c1-3-4-5-6-7-11(2)19-13-9-8-12(10-18)14(16)15(13)17/h8-9,11H,3-7,10,18H2,1-2H3
InChIKeyDYDMNDRYSDPVKU-UHFFFAOYSA-N
XLogP4.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine?
The IUPAC name of (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine (CID 107532631) is (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine.
What is the SMILES notation for (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine?
The canonical SMILES for (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine is CCCCCCC(C)Oc1ccc(CN)c(Br)c1F.
What is the InChIKey of (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine?
The InChIKey is DYDMNDRYSDPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-3-4-5-6-7-11(2)19-13-9-8-12(10-18)14(16)15(13)17/h8-9,11H,3-7,10,18H2,1-2H3.
What are the key properties of (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine?
(2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine has a molecular weight of 332.26 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluoro-4-octan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 107532631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).