(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile

C9H8FIN2 — CID 130655907

IUPAC(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(I)c(F)c1
InChIInChI=1S/C9H8FIN2/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyCDKJIIJPROSMDB-SECBINFHSA-N
MW290.08 g/mol
LogP2.34
Rot. Bonds2

About (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile

(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile (PubChem CID 130655907) has the molecular formula C9H8FIN2 and a molecular weight of 290.08 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
PubChem CID130655907
Molecular FormulaC9H8FIN2
Molecular Weight290.08 g/mol
Exact Mass289.97
IUPAC Name(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1ccc(I)c(F)c1
InChIInChI=1S/C9H8FIN2/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m1/s1
InChIKeyCDKJIIJPROSMDB-SECBINFHSA-N
XLogP2.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
CID 130061288
(2R)-2-amino-2-(3-fluoro-4-iodophenyl)ethanol
CID 66515738
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile (CID 130655907) is (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile is N#CC[C@@H](N)c1ccc(I)c(F)c1.
What is the InChIKey of (3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile?
The InChIKey is CDKJIIJPROSMDB-SECBINFHSA-N. The full InChI is InChI=1S/C9H8FIN2/c10-7-5-6(1-2-8(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-(3-fluoro-4-iodophenyl)propanenitrile?
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile has a molecular weight of 290.08 g/mol, XLogP of 2.34, 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-fluoro-4-iodophenyl)propanenitrile is sourced from PubChem (CID 130655907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).