N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride

C11H14BrClF3N — CID 66872333

IUPACN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCc1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H13BrF3N.ClH/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8;/h3-5,7,16H,6H2,1-2H3;1H
InChIKeyZJGBNTWMTLAHOR-UHFFFAOYSA-N
MW332.59 g/mol
LogP4.39
Rot. Bonds3

About N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride

N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride (PubChem CID 66872333) has the molecular formula C11H14BrClF3N and a molecular weight of 332.59 g/mol. Its IUPAC name is N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride
PubChem CID66872333
Molecular FormulaC11H14BrClF3N
Molecular Weight332.59 g/mol
Exact Mass331.00
IUPAC NameN-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCc1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H13BrF3N.ClH/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8;/h3-5,7,16H,6H2,1-2H3;1H
InChIKeyZJGBNTWMTLAHOR-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride (CID 66872333) is N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride is CC(C)NCc1cc(Br)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride?
The InChIKey is ZJGBNTWMTLAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N.ClH/c1-7(2)16-6-8-3-9(11(13,14)15)5-10(12)4-8;/h3-5,7,16H,6H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride?
N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride has a molecular weight of 332.59 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 66872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).