(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile

C9H8BrFN2 — CID 130969387

IUPAC(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1
InChIKeyLBVICUXFHORAQB-VIFPVBQESA-N
MW243.08 g/mol
LogP2.50
Rot. Bonds2

About (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile

(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile (PubChem CID 130969387) has the molecular formula C9H8BrFN2 and a molecular weight of 243.08 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
PubChem CID130969387
Molecular FormulaC9H8BrFN2
Molecular Weight243.08 g/mol
Exact Mass241.99
IUPAC Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1
InChIKeyLBVICUXFHORAQB-VIFPVBQESA-N
XLogP2.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
1-(5-bromo-2-fluorophenyl)-2-methylsulfanylethanamine
CID 79742207
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile
CID 130655547
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 116933616

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile (CID 130969387) is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile is N#CC[C@H](N)c1cc(Br)ccc1F.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile?
The InChIKey is LBVICUXFHORAQB-VIFPVBQESA-N. The full InChI is InChI=1S/C9H8BrFN2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile?
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile has a molecular weight of 243.08 g/mol, XLogP of 2.50, 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-(5-bromo-2-fluorophenyl)propanenitrile is sourced from PubChem (CID 130969387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).