3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile

C11H7F5N2 — CID 114159033

IUPAC3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C11H7F5N2/c12-7-3-6(5-17)4-8(13)9(7)18-10(1-2-10)11(14,15)16/h3-4,18H,1-2H2
InChIKeyZPDRSGRUZJBXRB-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.34
Rot. Bonds2

About 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile

3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile (PubChem CID 114159033) has the molecular formula C11H7F5N2 and a molecular weight of 262.18 g/mol. Its IUPAC name is 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile
PubChem CID114159033
Molecular FormulaC11H7F5N2
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C11H7F5N2/c12-7-3-6(5-17)4-8(13)9(7)18-10(1-2-10)11(14,15)16/h3-4,18H,1-2H2
InChIKeyZPDRSGRUZJBXRB-UHFFFAOYSA-N
XLogP3.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbonitrile
CID 114159032
3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
CID 174336438
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
3,5-difluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzonitrile
CID 81294787
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3,5-difluoro-4-(2,3,4-trifluoroanilino)benzonitrile
CID 81283820
4-(2,6-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283252
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile (CID 114159033) is 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile is N#Cc1cc(F)c(NC2(C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile?
The InChIKey is ZPDRSGRUZJBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2/c12-7-3-6(5-17)4-8(13)9(7)18-10(1-2-10)11(14,15)16/h3-4,18H,1-2H2.
What are the key properties of 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile?
3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile has a molecular weight of 262.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzonitrile is sourced from PubChem (CID 114159033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).