4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

C15H21FN2O — CID 107660383

IUPAC4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1cccc(OCCC(C)(C#N)NC(C)C)c1F
InChIInChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)8-9-19-13-7-5-6-12(3)14(13)16/h5-7,11,18H,8-9H2,1-4H3
InChIKeyZEPOMIAQGULSGP-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.18
Rot. Bonds6

About 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 107660383) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID107660383
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1cccc(OCCC(C)(C#N)NC(C)C)c1F
InChIInChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)8-9-19-13-7-5-6-12(3)14(13)16/h5-7,11,18H,8-9H2,1-4H3
InChIKeyZEPOMIAQGULSGP-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 102983469
5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63036442
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
4-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107709829
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389
4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
CID 81269482
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
6-(2-fluoro-3-methylphenoxy)hexan-2-ol
CID 107660302
6-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64809744
6-(2-fluoro-3-methylphenoxy)-2-methyl-2-(methylamino)hexanamide
CID 107660513
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 107660383) is 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is Cc1cccc(OCCC(C)(C#N)NC(C)C)c1F.
What is the InChIKey of 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is ZEPOMIAQGULSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11(2)18-15(4,10-17)8-9-19-13-7-5-6-12(3)14(13)16/h5-7,11,18H,8-9H2,1-4H3.
What are the key properties of 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 107660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).