3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine

C14H13BrF3NO — CID 43753369

IUPAC3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C14H13BrF3NO/c15-11-3-1-10-8-12(4-2-9(10)7-11)20-13(5-6-19)14(16,17)18/h1-4,7-8,13H,5-6,19H2
InChIKeyGQWDCXQEAWDAEY-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.26
Rot. Bonds4

About 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine

3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine (PubChem CID 43753369) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine
PubChem CID43753369
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C14H13BrF3NO/c15-11-3-1-10-8-12(4-2-9(10)7-11)20-13(5-6-19)14(16,17)18/h1-4,7-8,13H,5-6,19H2
InChIKeyGQWDCXQEAWDAEY-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine (CID 43753369) is 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine is NCCC(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F.
What is the InChIKey of 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine?
The InChIKey is GQWDCXQEAWDAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c15-11-3-1-10-8-12(4-2-9(10)7-11)20-13(5-6-19)14(16,17)18/h1-4,7-8,13H,5-6,19H2.
What are the key properties of 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine?
3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine has a molecular weight of 348.16 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromonaphthalen-2-yl)oxy-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).