(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride

C9H9BrClFN2 — CID 171260409

IUPAC(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H8BrFN2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1
InChIKeyPVUBKQIEVZWNQL-SBSPUUFOSA-N
MW279.54 g/mol
LogP2.92
Rot. Bonds2

About (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride (PubChem CID 171260409) has the molecular formula C9H9BrClFN2 and a molecular weight of 279.54 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
PubChem CID171260409
Molecular FormulaC9H9BrClFN2
Molecular Weight279.54 g/mol
Exact Mass277.96
IUPAC Name(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H8BrFN2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1
InChIKeyPVUBKQIEVZWNQL-SBSPUUFOSA-N
XLogP2.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3S)-3-amino-3-(5-bromo-3-pyridinyl)propanenitrile;hydrochloride
CID 171259817
(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171223533
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
CID 131051848
(1S)-1-(3-bromo-5-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171223529
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride (CID 171260409) is (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1cc(F)cc(Br)c1.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride?
The InChIKey is PVUBKQIEVZWNQL-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H8BrFN2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride has a molecular weight of 279.54 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).