3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile

C16H15FN2O — CID 43728427

IUPAC3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccccc1O
InChIInChI=1S/C16H15FN2O/c1-10-14(17)7-12(9-18)8-15(10)19-11(2)13-5-3-4-6-16(13)20/h3-8,11,19-20H,1-2H3
InChIKeyWRWHCVRVGNBDEI-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.88
Rot. Bonds3

About 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile

3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile (PubChem CID 43728427) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
PubChem CID43728427
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccccc1O
InChIInChI=1S/C16H15FN2O/c1-10-14(17)7-12(9-18)8-15(10)19-11(2)13-5-3-4-6-16(13)20/h3-8,11,19-20H,1-2H3
InChIKeyWRWHCVRVGNBDEI-UHFFFAOYSA-N
XLogP3.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 54881919
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
2-[1-(4-chloro-2-fluoroanilino)ethyl]phenol
CID 43716635
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
2-[1-(4-fluoro-2-iodoanilino)ethyl]phenol
CID 79769055

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile (CID 43728427) is 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)c1ccccc1O.
What is the InChIKey of 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile?
The InChIKey is WRWHCVRVGNBDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-10-14(17)7-12(9-18)8-15(10)19-11(2)13-5-3-4-6-16(13)20/h3-8,11,19-20H,1-2H3.
What are the key properties of 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile?
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile is sourced from PubChem (CID 43728427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).