(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile

C9H8BrFN2 — CID 131054714

IUPAC(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyYGAQDTQIQTWCFV-SECBINFHSA-N
MW243.08 g/mol
LogP2.50
Rot. Bonds2

About (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile

(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile (PubChem CID 131054714) has the molecular formula C9H8BrFN2 and a molecular weight of 243.08 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
PubChem CID131054714
Molecular FormulaC9H8BrFN2
Molecular Weight243.08 g/mol
Exact Mass241.99
IUPAC Name(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyYGAQDTQIQTWCFV-SECBINFHSA-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

(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
3-(4-bromo-3-fluorophenyl)-3-hydroxypropanenitrile
CID 81441405
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile (CID 131054714) is (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile is N#CC[C@@H](N)c1ccc(Br)c(F)c1.
What is the InChIKey of (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile?
The InChIKey is YGAQDTQIQTWCFV-SECBINFHSA-N. The full InChI is InChI=1S/C9H8BrFN2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile?
(3R)-3-amino-3-(4-bromo-3-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 (3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile is sourced from PubChem (CID 131054714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).