2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile

C13H11F5N2 — CID 171652057

IUPAC2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
SMILESCN(c1cc(F)c(C#N)c(F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H11F5N2/c1-20(8-2-7(3-8)13(16,17)18)9-4-11(14)10(6-19)12(15)5-9/h4-5,7-8H,2-3H2,1H3
InChIKeyZWDKDEUNEDUISB-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.61
Rot. Bonds2

About 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile

2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile (PubChem CID 171652057) has the molecular formula C13H11F5N2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
PubChem CID171652057
Molecular FormulaC13H11F5N2
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
SMILESCN(c1cc(F)c(C#N)c(F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H11F5N2/c1-20(8-2-7(3-8)13(16,17)18)9-4-11(14)10(6-19)12(15)5-9/h4-5,7-8H,2-3H2,1H3
InChIKeyZWDKDEUNEDUISB-UHFFFAOYSA-N
XLogP3.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
CID 174336438
2,6-difluoro-4-iodobenzonitrile
CID 19023068
2-[cyclobutyl(methyl)amino]-6-fluorobenzonitrile
CID 115650123
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
CID 66182913
2,6-difluoro-4-prop-1-en-2-ylbenzonitrile
CID 148649310
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
2,6-difluoro-4-isocyanatobenzonitrile
CID 169352771
4-(difluoromethyl)-2,6-difluorobenzonitrile
CID 119018224
5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
CID 135337657
(4-cyano-3,5-difluorophenyl) N-tert-butyl-N-piperidin-4-ylcarbamate
CID 91283266

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile (CID 171652057) is 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile is CN(c1cc(F)c(C#N)c(F)c1)C1CC(C(F)(F)F)C1.
What is the InChIKey of 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The InChIKey is ZWDKDEUNEDUISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2/c1-20(8-2-7(3-8)13(16,17)18)9-4-11(14)10(6-19)12(15)5-9/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile has a molecular weight of 290.24 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile is sourced from PubChem (CID 171652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).