4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile

C14H8Cl2F2N2O — CID 107679307

IUPAC4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cc(Cl)c(O)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H8Cl2F2N2O/c15-10-3-8(4-11(16)14(10)21)20-6-9-12(17)1-7(5-19)2-13(9)18/h1-4,20-21H,6H2
InChIKeyVTJLSORPQLBNAO-UHFFFAOYSA-N
MW329.13 g/mol
LogP4.46
Rot. Bonds3

About 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile

4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107679307) has the molecular formula C14H8Cl2F2N2O and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107679307
Molecular FormulaC14H8Cl2F2N2O
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cc(Cl)c(O)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H8Cl2F2N2O/c15-10-3-8(4-11(16)14(10)21)20-6-9-12(17)1-7(5-19)2-13(9)18/h1-4,20-21H,6H2
InChIKeyVTJLSORPQLBNAO-UHFFFAOYSA-N
XLogP4.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107143611
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 107038344
4-(2-aminoethylamino)-2,6-dichlorophenol
CID 130589167
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile (CID 107679307) is 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNc2cc(Cl)c(O)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is VTJLSORPQLBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F2N2O/c15-10-3-8(4-11(16)14(10)21)20-6-9-12(17)1-7(5-19)2-13(9)18/h1-4,20-21H,6H2.
What are the key properties of 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile?
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 329.13 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107679307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).