[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine

C13H17BrFNO — CID 55130251

IUPAC[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C13H17BrFNO/c14-12-2-1-11(15)7-10(12)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2
InChIKeyVMZKQAMWQHCZFQ-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.89
Rot. Bonds3

About [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine

[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine (PubChem CID 55130251) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine
PubChem CID55130251
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C13H17BrFNO/c14-12-2-1-11(15)7-10(12)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2
InChIKeyVMZKQAMWQHCZFQ-UHFFFAOYSA-N
XLogP2.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine (CID 55130251) is [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine is NCC1(Cc2cc(F)ccc2Br)CCOCC1.
What is the InChIKey of [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine?
The InChIKey is VMZKQAMWQHCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-12-2-1-11(15)7-10(12)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2.
What are the key properties of [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine?
[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine has a molecular weight of 302.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methanamine is sourced from PubChem (CID 55130251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).