N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine

C13H17BrFNO — CID 54971250

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(F)c(Br)c1)C1CCOCC1
InChIInChI=1S/C13H17BrFNO/c1-16(11-4-6-17-7-5-11)9-10-2-3-13(15)12(14)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyUBPUVUGVUABXJM-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.20
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine

N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 54971250) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine
PubChem CID54971250
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(F)c(Br)c1)C1CCOCC1
InChIInChI=1S/C13H17BrFNO/c1-16(11-4-6-17-7-5-11)9-10-2-3-13(15)12(14)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyUBPUVUGVUABXJM-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine (CID 54971250) is N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine is CN(Cc1ccc(F)c(Br)c1)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is UBPUVUGVUABXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-16(11-4-6-17-7-5-11)9-10-2-3-13(15)12(14)8-10/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 302.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 54971250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).