3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

C14H19FN2O — CID 106148618

IUPAC3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H19FN2O/c1-14(2,4-3-5-18)10-17-13-7-11(9-16)6-12(15)8-13/h6-8,17-18H,3-5,10H2,1-2H3
InChIKeyFHRBPMKGQPLHJC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.91
Rot. Bonds6

About 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile

3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (PubChem CID 106148618) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
PubChem CID106148618
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
SMILESCC(C)(CCCO)CNc1cc(F)cc(C#N)c1
InChIInChI=1S/C14H19FN2O/c1-14(2,4-3-5-18)10-17-13-7-11(9-16)6-12(15)8-13/h6-8,17-18H,3-5,10H2,1-2H3
InChIKeyFHRBPMKGQPLHJC-UHFFFAOYSA-N
XLogP2.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-(2,2-dimethylheptylamino)benzonitrile
CID 102816906
2-(3-cyano-5-fluoroanilino)-N-propan-2-ylacetamide
CID 102815411
3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 102819211
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 103896033
2-(3-cyano-5-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606426
3-(2-ethoxypropylamino)-5-fluorobenzonitrile
CID 102817349
5-(4-amino-3-methylanilino)-4,4-dimethylpentan-1-ol
CID 106141231

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile (CID 106148618) is 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is CC(C)(CCCO)CNc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
The InChIKey is FHRBPMKGQPLHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-14(2,4-3-5-18)10-17-13-7-11(9-16)6-12(15)8-13/h6-8,17-18H,3-5,10H2,1-2H3.
What are the key properties of 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile?
3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile is sourced from PubChem (CID 106148618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).