3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile

C15H11ClF2N2O — CID 102664015

IUPAC3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(OC(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-14-7-10(8-19)1-2-11(14)9-20-12-3-5-13(6-4-12)21-15(17)18/h1-7,15,20H,9H2
InChIKeyJOSMMXNYYPOWAA-UHFFFAOYSA-N
MW308.72 g/mol
LogP4.43
Rot. Bonds5

About 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile

3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile (PubChem CID 102664015) has the molecular formula C15H11ClF2N2O and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
PubChem CID102664015
Molecular FormulaC15H11ClF2N2O
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(OC(F)F)cc2)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-14-7-10(8-19)1-2-11(14)9-20-12-3-5-13(6-4-12)21-15(17)18/h1-7,15,20H,9H2
InChIKeyJOSMMXNYYPOWAA-UHFFFAOYSA-N
XLogP4.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 83235363
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
CID 104711485

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile (CID 102664015) is 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(OC(F)F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile?
The InChIKey is JOSMMXNYYPOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O/c16-14-7-10(8-19)1-2-11(14)9-20-12-3-5-13(6-4-12)21-15(17)18/h1-7,15,20H,9H2.
What are the key properties of 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile?
3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile has a molecular weight of 308.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile is sourced from PubChem (CID 102664015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).