2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

C9H10BrClF3N — CID 155971043

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N.ClH/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13;/h1-2,5H,3-4,14H2;1H
InChIKeyCTSFNKKTGVHILM-UHFFFAOYSA-N
MW304.54 g/mol
LogP3.39
Rot. Bonds2

About 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (PubChem CID 155971043) has the molecular formula C9H10BrClF3N and a molecular weight of 304.54 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
PubChem CID155971043
Molecular FormulaC9H10BrClF3N
Molecular Weight304.54 g/mol
Exact Mass302.96
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3N.ClH/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13;/h1-2,5H,3-4,14H2;1H
InChIKeyCTSFNKKTGVHILM-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (CID 155971043) is 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is Cl.NCCc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The InChIKey is CTSFNKKTGVHILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N.ClH/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13;/h1-2,5H,3-4,14H2;1H.
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride has a molecular weight of 304.54 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 155971043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).