3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

C15H11Cl2FN2O — CID 43728416

IUPAC3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H11Cl2FN2O/c1-8-13(18)2-9(6-19)3-14(8)20-7-10-4-11(16)5-12(17)15(10)21/h2-5,20-21H,7H2,1H3
InChIKeyVABSVIPBDZICHN-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.63
Rot. Bonds3

About 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 43728416) has the molecular formula C15H11Cl2FN2O and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID43728416
Molecular FormulaC15H11Cl2FN2O
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C15H11Cl2FN2O/c1-8-13(18)2-9(6-19)3-14(8)20-7-10-4-11(16)5-12(17)15(10)21/h2-5,20-21H,7H2,1H3
InChIKeyVABSVIPBDZICHN-UHFFFAOYSA-N
XLogP4.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.63
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-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
2,4-dichloro-6-[(2-chloro-5-fluoroanilino)methyl]phenol
CID 107527486
2,4-dichloro-6-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 29079835
2,4-dichloro-6-[(2,4-dimethylanilino)methyl]phenol
CID 28540840
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (CID 43728416) is 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is VABSVIPBDZICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O/c1-8-13(18)2-9(6-19)3-14(8)20-7-10-4-11(16)5-12(17)15(10)21/h2-5,20-21H,7H2,1H3.
What are the key properties of 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 325.17 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).