(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile

C9H9F2N3 — CID 130655547

IUPAC(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(N)c(F)cc1F
InChIInChI=1S/C9H9F2N3/c10-6-4-7(11)9(14)3-5(6)8(13)1-2-12/h3-4,8H,1,13-14H2/t8-/m1/s1
InChIKeyHMIUNZYZIXUDER-MRVPVSSYSA-N
MW197.19 g/mol
LogP1.46
Rot. Bonds2

About (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile

(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile (PubChem CID 130655547) has the molecular formula C9H9F2N3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile
PubChem CID130655547
Molecular FormulaC9H9F2N3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile
SMILESN#CC[C@@H](N)c1cc(N)c(F)cc1F
InChIInChI=1S/C9H9F2N3/c10-6-4-7(11)9(14)3-5(6)8(13)1-2-12/h3-4,8H,1,13-14H2/t8-/m1/s1
InChIKeyHMIUNZYZIXUDER-MRVPVSSYSA-N
XLogP1.46
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
CID 131218935
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(3R)-3-amino-3-(4-aminothiophen-3-yl)propanenitrile
CID 130673378
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
(3R)-3-amino-3-(3-fluoro-4-pyridinyl)propanenitrile
CID 55276827
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile (CID 130655547) is (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile is N#CC[C@@H](N)c1cc(N)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile?
The InChIKey is HMIUNZYZIXUDER-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9F2N3/c10-6-4-7(11)9(14)3-5(6)8(13)1-2-12/h3-4,8H,1,13-14H2/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile?
(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile has a molecular weight of 197.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile is sourced from PubChem (CID 130655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).