(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine

C12H15BrF3NO — CID 171226083

IUPAC(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCCOc1ccc(Br)cc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-18-11-4-3-8(13)7-9(11)10(17)5-6-12(14,15)16/h3-4,7,10H,2,5-6,17H2,1H3/t10-/m0/s1
InChIKeyATDIYOULNQTBTQ-JTQLQIEISA-N
MW326.16 g/mol
LogP4.19
Rot. Bonds5

About (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine

(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171226083) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID171226083
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCCOc1ccc(Br)cc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-18-11-4-3-8(13)7-9(11)10(17)5-6-12(14,15)16/h3-4,7,10H,2,5-6,17H2,1H3/t10-/m0/s1
InChIKeyATDIYOULNQTBTQ-JTQLQIEISA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171221760
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
1-(5-bromo-2-ethoxyphenyl)-3,5,5-trimethylhexan-1-amine
CID 43311377
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171227585

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine (CID 171226083) is (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine is CCOc1ccc(Br)cc1[C@@H](N)CCC(F)(F)F.
What is the InChIKey of (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is ATDIYOULNQTBTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-18-11-4-3-8(13)7-9(11)10(17)5-6-12(14,15)16/h3-4,7,10H,2,5-6,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine?
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 326.16 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).