3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile

C13H17FN2O — CID 62348292

IUPAC3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
SMILESCC(C)NCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-10(2)16-6-3-7-17-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyUROFBTFQVISOJT-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.46
Rot. Bonds6

About 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile

3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile (PubChem CID 62348292) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
PubChem CID62348292
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
SMILESCC(C)NCCCOc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-10(2)16-6-3-7-17-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyUROFBTFQVISOJT-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.46
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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Related Compounds

3-methyl-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 55065593
4-[3-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 62347454
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile (CID 62348292) is 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile is CC(C)NCCCOc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile?
The InChIKey is UROFBTFQVISOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(2)16-6-3-7-17-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile?
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 62348292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).