4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile

C13H17FN2O — CID 63027275

IUPAC4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOc1ccccc1F
InChIInChI=1S/C13H17FN2O/c1-10(2)16-11(9-15)7-8-17-13-6-4-3-5-12(13)14/h3-6,10-11,16H,7-8H2,1-2H3
InChIKeyIECKJRXQUYWPKF-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.48
Rot. Bonds6

About 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile

4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63027275) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63027275
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOc1ccccc1F
InChIInChI=1S/C13H17FN2O/c1-10(2)16-11(9-15)7-8-17-13-6-4-3-5-12(13)14/h3-6,10-11,16H,7-8H2,1-2H3
InChIKeyIECKJRXQUYWPKF-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-4-(2-fluorophenoxy)butanenitrile
CID 63028623
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029815
2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 55143143
5-(2-fluorophenoxy)-2-(2-methoxyphenyl)pentanenitrile
CID 82137676
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
4-(2-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 55143340
4-(2-ethoxyphenoxy)-2-(2-fluorophenyl)butanenitrile
CID 82137283
1-fluoro-2-(2-iodoethoxy)benzene
CID 64787952
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
4-[2-(2-fluorophenoxy)ethoxy]-N-methylaniline
CID 61026671

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile (CID 63027275) is 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCOc1ccccc1F.
What is the InChIKey of 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is IECKJRXQUYWPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(2)16-11(9-15)7-8-17-13-6-4-3-5-12(13)14/h3-6,10-11,16H,7-8H2,1-2H3.
What are the key properties of 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile?
4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63027275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).