3-(diaminomethyl)-5-fluorobenzonitrile

C8H8FN3 — CID 156527210

IUPAC3-(diaminomethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C(N)N)c1
InChIInChI=1S/C8H8FN3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,8H,11-12H2
InChIKeyUBCGRRLWONCWRL-UHFFFAOYSA-N
MW165.17 g/mol
LogP0.61
Rot. Bonds1

About 3-(diaminomethyl)-5-fluorobenzonitrile

3-(diaminomethyl)-5-fluorobenzonitrile (PubChem CID 156527210) has the molecular formula C8H8FN3 and a molecular weight of 165.17 g/mol. Its IUPAC name is 3-(diaminomethyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(diaminomethyl)-5-fluorobenzonitrile
PubChem CID156527210
Molecular FormulaC8H8FN3
Molecular Weight165.17 g/mol
Exact Mass165.07
IUPAC Name3-(diaminomethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C(N)N)c1
InChIInChI=1S/C8H8FN3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,8H,11-12H2
InChIKeyUBCGRRLWONCWRL-UHFFFAOYSA-N
XLogP0.61
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Benzenedimethanamine
CID 15133
3-Methylbenzylamine
CID 66015
4-(Aminomethyl)benzonitrile
CID 82608
2-Amino-2-phenylacetonitrile
CID 40838
3-(Trifluoromethyl)benzylamine
CID 75962
3-(Methylaminomethyl)benzonitrile
CID 457595
Benzonitrile, 3-(aminomethyl)-
CID 457594
Benzonitrile, 3-((propylamino)methyl)-
CID 457597
3,5-Bis(trifluoromethyl)benzylamine
CID 521099
2-Amino-2-(4-fluorophenyl)acetonitrile
CID 2735922
Benzenemethanamine, 3-(trifluoromethyl)-, hydrochloride (1:1)
CID 49795974
4-Aminomethyl-2-fluoro-benzonitrile
CID 21904652

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(diaminomethyl)-5-fluorobenzonitrile (CID 156527210) is 3-(diaminomethyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(diaminomethyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(diaminomethyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(C(N)N)c1.
What is the InChIKey of 3-(diaminomethyl)-5-fluorobenzonitrile?
The InChIKey is UBCGRRLWONCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,8H,11-12H2.
What are the key properties of 3-(diaminomethyl)-5-fluorobenzonitrile?
3-(diaminomethyl)-5-fluorobenzonitrile has a molecular weight of 165.17 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethyl)-5-fluorobenzonitrile is sourced from PubChem (CID 156527210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).