(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile

C10H12FN3 — CID 131218935

IUPAC(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
SMILESCc1cc(N)c(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C10H12FN3/c1-6-4-10(14)8(11)5-7(6)9(13)2-3-12/h4-5,9H,2,13-14H2,1H3/t9-/m0/s1
InChIKeyGLCHGBOACYRCMN-VIFPVBQESA-N
MW193.22 g/mol
LogP1.63
Rot. Bonds2

About (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile

(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile (PubChem CID 131218935) has the molecular formula C10H12FN3 and a molecular weight of 193.22 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
PubChem CID131218935
Molecular FormulaC10H12FN3
Molecular Weight193.22 g/mol
Exact Mass193.10
IUPAC Name(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
SMILESCc1cc(N)c(F)cc1[C@@H](N)CC#N
InChIInChI=1S/C10H12FN3/c1-6-4-10(14)8(11)5-7(6)9(13)2-3-12/h4-5,9H,2,13-14H2,1H3/t9-/m0/s1
InChIKeyGLCHGBOACYRCMN-VIFPVBQESA-N
XLogP1.63
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile (CID 131218935) is (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile is Cc1cc(N)c(F)cc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile?
The InChIKey is GLCHGBOACYRCMN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FN3/c1-6-4-10(14)8(11)5-7(6)9(13)2-3-12/h4-5,9H,2,13-14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile?
(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile has a molecular weight of 193.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile is sourced from PubChem (CID 131218935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).