1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine

C14H17BrF3NO — CID 115846640

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
SMILESNC(CC1CCOCC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H17BrF3NO/c15-12-2-1-10(14(16,17)18)8-11(12)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13H,3-7,19H2
InChIKeyCGVTWHRSMCJWEL-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.28
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine (PubChem CID 115846640) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
PubChem CID115846640
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
SMILESNC(CC1CCOCC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H17BrF3NO/c15-12-2-1-10(14(16,17)18)8-11(12)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13H,3-7,19H2
InChIKeyCGVTWHRSMCJWEL-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
(1R)-2-cyclopropyl-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 171209533
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 45281893
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclobutylethyl]hydrazine
CID 105310132
[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethanamine
CID 43825557
1-(4-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanamine
CID 114905994
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
1-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 115846809
(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249581

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine (CID 115846640) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine is NC(CC1CCOCC1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine?
The InChIKey is CGVTWHRSMCJWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c15-12-2-1-10(14(16,17)18)8-11(12)13(19)7-9-3-5-20-6-4-9/h1-2,8-9,13H,3-7,19H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine has a molecular weight of 352.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine is sourced from PubChem (CID 115846640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).