(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate

C13H14F2N2O2 — CID 104700344

IUPAC(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-13(2,7-16)3-4-19-12(18)8-5-10(15)11(17)6-9(8)14/h5-6H,3-4,17H2,1-2H3
InChIKeyIMSPUSSELIIYTG-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.64
Rot. Bonds4

About (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate

(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate (PubChem CID 104700344) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
PubChem CID104700344
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate
SMILESCC(C)(C#N)CCOC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-13(2,7-16)3-4-19-12(18)8-5-10(15)11(17)6-9(8)14/h5-6H,3-4,17H2,1-2H3
InChIKeyIMSPUSSELIIYTG-UHFFFAOYSA-N
XLogP2.64
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700360
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 65252842
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate?
The IUPAC name of (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate (CID 104700344) is (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate is CC(C)(C#N)CCOC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate?
The InChIKey is IMSPUSSELIIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-13(2,7-16)3-4-19-12(18)8-5-10(15)11(17)6-9(8)14/h5-6H,3-4,17H2,1-2H3.
What are the key properties of (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate?
(3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate has a molecular weight of 268.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-methylbutyl) 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).