3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile

C11H9F5N2 — CID 79040621

IUPAC3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H9F5N2/c12-8-4-7(6-17)5-9(13)10(8)18-3-1-2-11(14,15)16/h4-5,18H,1-3H2
InChIKeyGJXPWJMYPHYITC-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.59
Rot. Bonds4

About 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile

3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile (PubChem CID 79040621) has the molecular formula C11H9F5N2 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
PubChem CID79040621
Molecular FormulaC11H9F5N2
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H9F5N2/c12-8-4-7(6-17)5-9(13)10(8)18-3-1-2-11(14,15)16/h4-5,18H,1-3H2
InChIKeyGJXPWJMYPHYITC-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
CID 133325276
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
CID 133347589
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81293460
2,3,4,5,6-pentafluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115520487
3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513493

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile (CID 79040621) is 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile is N#Cc1cc(F)c(NCCCC(F)(F)F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The InChIKey is GJXPWJMYPHYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2/c12-8-4-7(6-17)5-9(13)10(8)18-3-1-2-11(14,15)16/h4-5,18H,1-3H2.
What are the key properties of 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile?
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile has a molecular weight of 264.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile is sourced from PubChem (CID 79040621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).