2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile

C13H17FN2O — CID 112610702

IUPAC2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)NCc1cccc(F)c1OC(C)C#N
InChIInChI=1S/C13H17FN2O/c1-9(2)16-8-11-5-4-6-12(14)13(11)17-10(3)7-15/h4-6,9-10,16H,8H2,1-3H3
InChIKeyURTBSGDTEMHCIP-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.61
Rot. Bonds5

About 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile

2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile (PubChem CID 112610702) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile
PubChem CID112610702
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)NCc1cccc(F)c1OC(C)C#N
InChIInChI=1S/C13H17FN2O/c1-9(2)16-8-11-5-4-6-12(14)13(11)17-10(3)7-15/h4-6,9-10,16H,8H2,1-3H3
InChIKeyURTBSGDTEMHCIP-UHFFFAOYSA-N
XLogP2.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
N-[[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115955092
N-[[3-fluoro-2-(4-methylcyclohexyl)oxyphenyl]methyl]propan-2-amine
CID 115955018
N-[[3-fluoro-2-(2-methylidenebutoxy)phenyl]methyl]propan-2-amine
CID 112610694
N-[[3-fluoro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610621
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 115955069
N-[[3-fluoro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955059
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
2-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889954
N-[[3-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955088
N-[[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610674

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile (CID 112610702) is 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile is CC(C)NCc1cccc(F)c1OC(C)C#N.
What is the InChIKey of 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile?
The InChIKey is URTBSGDTEMHCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9(2)16-8-11-5-4-6-12(14)13(11)17-10(3)7-15/h4-6,9-10,16H,8H2,1-3H3.
What are the key properties of 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile?
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]propanenitrile is sourced from PubChem (CID 112610702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).