(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride

C10H9BrClF3N2O — CID 171260499

IUPAC(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3,16H2;1H/t8-;/m1./s1
InChIKeyUIEUGXHOAIULMB-DDWIOCJRSA-N
MW345.55 g/mol
LogP3.68
Rot. Bonds3

About (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride

(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride (PubChem CID 171260499) has the molecular formula C10H9BrClF3N2O and a molecular weight of 345.55 g/mol. Its IUPAC name is (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
PubChem CID171260499
Molecular FormulaC10H9BrClF3N2O
Molecular Weight345.55 g/mol
Exact Mass343.95
IUPAC Name(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3,16H2;1H/t8-;/m1./s1
InChIKeyUIEUGXHOAIULMB-DDWIOCJRSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171227585
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260087
(3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 171260551
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride (CID 171260499) is (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The InChIKey is UIEUGXHOAIULMB-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H8BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3,16H2;1H/t8-;/m1./s1.
What are the key properties of (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride has a molecular weight of 345.55 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride is sourced from PubChem (CID 171260499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).