3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

C15H12ClFN2O — CID 114318071

IUPAC3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1c(O)cccc1Cl
InChIInChI=1S/C15H12ClFN2O/c1-9-13(17)5-10(7-18)6-14(9)19-8-11-12(16)3-2-4-15(11)20/h2-6,19-20H,8H2,1H3
InChIKeyOIYQEWDXCQGBSH-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.98
Rot. Bonds3

About 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 114318071) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID114318071
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1c(O)cccc1Cl
InChIInChI=1S/C15H12ClFN2O/c1-9-13(17)5-10(7-18)6-14(9)19-8-11-12(16)3-2-4-15(11)20/h2-6,19-20H,8H2,1H3
InChIKeyOIYQEWDXCQGBSH-UHFFFAOYSA-N
XLogP3.98
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.98
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

4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
CID 114318249
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-chloro-2-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 114317924
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522
3-chloro-2-[(2-fluoro-5-methoxyanilino)methyl]phenol
CID 114318245

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (CID 114318071) is 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1c(O)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is OIYQEWDXCQGBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c1-9-13(17)5-10(7-18)6-14(9)19-8-11-12(16)3-2-4-15(11)20/h2-6,19-20H,8H2,1H3.
What are the key properties of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 114318071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).