2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine

C12H15BrF3NO — CID 82828727

IUPAC2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine
SMILESCCC(N)C(OCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-10(17)11(12(14,15)16)18-7-8-4-3-5-9(13)6-8/h3-6,10-11H,2,7,17H2,1H3
InChIKeyMZNLYIJNQUZDAR-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.63
Rot. Bonds5

About 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine

2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine (PubChem CID 82828727) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine
PubChem CID82828727
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine
SMILESCCC(N)C(OCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-10(17)11(12(14,15)16)18-7-8-4-3-5-9(13)6-8/h3-6,10-11H,2,7,17H2,1H3
InChIKeyMZNLYIJNQUZDAR-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine?
The IUPAC name of 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine (CID 82828727) is 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine is CCC(N)C(OCc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine?
The InChIKey is MZNLYIJNQUZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-10(17)11(12(14,15)16)18-7-8-4-3-5-9(13)6-8/h3-6,10-11H,2,7,17H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine?
2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine has a molecular weight of 326.16 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]-1,1,1-trifluoropentan-3-amine is sourced from PubChem (CID 82828727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).