3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile

C16H15FN2O2 — CID 114415764

IUPAC3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(C)c(N)cc1F
InChIInChI=1S/C16H15FN2O2/c1-10-5-16(13(17)7-14(10)19)21-9-12-6-11(8-18)3-4-15(12)20-2/h3-7H,9,19H2,1-2H3
InChIKeyKXBMPDUCDUUYGS-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.18
Rot. Bonds4

About 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile

3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile (PubChem CID 114415764) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
PubChem CID114415764
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(C)c(N)cc1F
InChIInChI=1S/C16H15FN2O2/c1-10-5-16(13(17)7-14(10)19)21-9-12-6-11(8-18)3-4-15(12)20-2/h3-7H,9,19H2,1-2H3
InChIKeyKXBMPDUCDUUYGS-UHFFFAOYSA-N
XLogP3.18
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
4-(4-amino-2-fluoro-5-methylphenoxy)benzonitrile
CID 114417635
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
CID 55036974
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile (CID 114415764) is 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1cc(C)c(N)cc1F.
What is the InChIKey of 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile?
The InChIKey is KXBMPDUCDUUYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-10-5-16(13(17)7-14(10)19)21-9-12-6-11(8-18)3-4-15(12)20-2/h3-7H,9,19H2,1-2H3.
What are the key properties of 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile?
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 114415764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).