(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride

C9H9BrClFN2 — CID 171259873

IUPAC(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFN2.ClH/c10-7-5-6(1-2-8(7)11)9(13)3-4-12;/h1-2,5,9H,3,13H2;1H/t9-;/m0./s1
InChIKeyRORYXOXJQBIZSJ-FVGYRXGTSA-N
MW279.54 g/mol
LogP2.92
Rot. Bonds2

About (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride (PubChem CID 171259873) has the molecular formula C9H9BrClFN2 and a molecular weight of 279.54 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
PubChem CID171259873
Molecular FormulaC9H9BrClFN2
Molecular Weight279.54 g/mol
Exact Mass277.96
IUPAC Name(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFN2.ClH/c10-7-5-6(1-2-8(7)11)9(13)3-4-12;/h1-2,5,9H,3,13H2;1H/t9-;/m0./s1
InChIKeyRORYXOXJQBIZSJ-FVGYRXGTSA-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

(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
3-amino-3-(3-bromo-4-fluorophenyl)propan-1-ol;hydrochloride
CID 170874533
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride (CID 171259873) is (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1ccc(F)c(Br)c1.
What is the InChIKey of (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride?
The InChIKey is RORYXOXJQBIZSJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H8BrFN2.ClH/c10-7-5-6(1-2-8(7)11)9(13)3-4-12;/h1-2,5,9H,3,13H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3-bromo-4-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 (3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).