5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile

C15H22FN3 — CID 63673791

IUPAC5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
SMILESCC(C)N(C)CCCCNc1ccc(F)cc1C#N
InChIInChI=1S/C15H22FN3/c1-12(2)19(3)9-5-4-8-18-15-7-6-14(16)10-13(15)11-17/h6-7,10,12,18H,4-5,8-9H2,1-3H3
InChIKeyINYZVHUFBQFXQZ-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.23
Rot. Bonds7

About 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile

5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile (PubChem CID 63673791) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
PubChem CID63673791
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
SMILESCC(C)N(C)CCCCNc1ccc(F)cc1C#N
InChIInChI=1S/C15H22FN3/c1-12(2)19(3)9-5-4-8-18-15-7-6-14(16)10-13(15)11-17/h6-7,10,12,18H,4-5,8-9H2,1-3H3
InChIKeyINYZVHUFBQFXQZ-UHFFFAOYSA-N
XLogP3.23
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile (CID 63673791) is 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile is CC(C)N(C)CCCCNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The InChIKey is INYZVHUFBQFXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-12(2)19(3)9-5-4-8-18-15-7-6-14(16)10-13(15)11-17/h6-7,10,12,18H,4-5,8-9H2,1-3H3.
What are the key properties of 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile has a molecular weight of 263.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile is sourced from PubChem (CID 63673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).