3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile

C14H9Cl2FN2 — CID 28577948

IUPAC3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-3-2-11(6-13(12)16)19-8-10-5-9(7-18)1-4-14(10)17/h1-6,19H,8H2
InChIKeyDDLVMUIZOMPMFI-UHFFFAOYSA-N
MW295.14 g/mol
LogP4.62
Rot. Bonds3

About 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile

3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile (PubChem CID 28577948) has the molecular formula C14H9Cl2FN2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
PubChem CID28577948
Molecular FormulaC14H9Cl2FN2
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-3-2-11(6-13(12)16)19-8-10-5-9(7-18)1-4-14(10)17/h1-6,19H,8H2
InChIKeyDDLVMUIZOMPMFI-UHFFFAOYSA-N
XLogP4.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(naphthalen-2-ylamino)methyl]benzonitrile
CID 43420104
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 18131356
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile (CID 28577948) is 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is DDLVMUIZOMPMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2/c15-12-3-2-11(6-13(12)16)19-8-10-5-9(7-18)1-4-14(10)17/h1-6,19H,8H2.
What are the key properties of 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile?
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 295.14 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 28577948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).