4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile

C17H25FN2O — CID 107688351

IUPAC4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H25FN2O/c1-16(2,3)20-11-13-6-7-15(14(18)10-13)21-9-8-17(4,5)12-19/h6-7,10,20H,8-9,11H2,1-5H3
InChIKeyUCBKUPHIEYYROL-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.03
Rot. Bonds6

About 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile

4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile (PubChem CID 107688351) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
PubChem CID107688351
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H25FN2O/c1-16(2,3)20-11-13-6-7-15(14(18)10-13)21-9-8-17(4,5)12-19/h6-7,10,20H,8-9,11H2,1-5H3
InChIKeyUCBKUPHIEYYROL-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2-methylbutan-2-ol
CID 107688569
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
N-[[3-fluoro-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 107688368
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
4-[2-fluoro-4-(methylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107686703
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252400
N-[[3-fluoro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688455

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile (CID 107688351) is 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is UCBKUPHIEYYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-16(2,3)20-11-13-6-7-15(14(18)10-13)21-9-8-17(4,5)12-19/h6-7,10,20H,8-9,11H2,1-5H3.
What are the key properties of 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile?
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 292.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 107688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).