4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

C12H12F4N2 — CID 115518185

IUPAC4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H12F4N2/c13-11-3-2-9(7-17)6-10(11)8-18-5-1-4-12(14,15)16/h2-3,6,18H,1,4-5,8H2
InChIKeyBWGZCSYFLLKUAQ-UHFFFAOYSA-N
MW260.23 g/mol
LogP3.13
Rot. Bonds5

About 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (PubChem CID 115518185) has the molecular formula C12H12F4N2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
PubChem CID115518185
Molecular FormulaC12H12F4N2
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H12F4N2/c13-11-3-2-9(7-17)6-10(11)8-18-5-1-4-12(14,15)16/h2-3,6,18H,1,4-5,8H2
InChIKeyBWGZCSYFLLKUAQ-UHFFFAOYSA-N
XLogP3.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 53.13
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

3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (CID 115518185) is 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNCCCC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The InChIKey is BWGZCSYFLLKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2/c13-11-3-2-9(7-17)6-10(11)8-18-5-1-4-12(14,15)16/h2-3,6,18H,1,4-5,8H2.
What are the key properties of 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile has a molecular weight of 260.23 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is sourced from PubChem (CID 115518185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).