2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile

C15H13FN2O — CID 103590907

IUPAC2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile
SMILESCc1cc(Oc2ccc(CC#N)cc2)c(N)cc1F
InChIInChI=1S/C15H13FN2O/c1-10-8-15(14(18)9-13(10)16)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9H,6,18H2,1H3
InChIKeyNDXWFYLIAVZCBQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.57
Rot. Bonds3

About 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile

2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile (PubChem CID 103590907) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile
PubChem CID103590907
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile
SMILESCc1cc(Oc2ccc(CC#N)cc2)c(N)cc1F
InChIInChI=1S/C15H13FN2O/c1-10-8-15(14(18)9-13(10)16)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9H,6,18H2,1H3
InChIKeyNDXWFYLIAVZCBQ-UHFFFAOYSA-N
XLogP3.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-5-chlorophenoxy)phenyl]acetonitrile
CID 115469218
2-[4-(6-amino-2,3-difluorophenoxy)phenyl]acetonitrile
CID 62533029
4-(4-amino-2-fluoro-5-methylphenoxy)benzonitrile
CID 114417635
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
2-[4-fluoro-3-(4-methoxyphenoxy)phenyl]acetonitrile
CID 54073521
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
5-fluoro-4-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 103590913
2-[4-[2-(1-aminoethyl)-3-fluorophenoxy]phenyl]acetonitrile
CID 43189143
5-fluoro-4-methyl-2-pyridin-3-yloxyaniline
CID 103590987
2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
CID 107928072
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile (CID 103590907) is 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile is Cc1cc(Oc2ccc(CC#N)cc2)c(N)cc1F.
What is the InChIKey of 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile?
The InChIKey is NDXWFYLIAVZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-8-15(14(18)9-13(10)16)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9H,6,18H2,1H3.
What are the key properties of 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile?
2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-fluoro-5-methylphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 103590907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).