2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile

C11H13F2N3 — CID 102624712

IUPAC2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
SMILESCN(CC(F)F)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C11H13F2N3/c1-16(7-11(12)13)9-2-3-10(15)8(6-9)4-5-14/h2-3,6,11H,4,7,15H2,1H3
InChIKeyFTEUVMNQPXBMHD-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.04
Rot. Bonds4

About 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile

2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile (PubChem CID 102624712) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
PubChem CID102624712
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
SMILESCN(CC(F)F)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C11H13F2N3/c1-16(7-11(12)13)9-2-3-10(15)8(6-9)4-5-14/h2-3,6,11H,4,7,15H2,1H3
InChIKeyFTEUVMNQPXBMHD-UHFFFAOYSA-N
XLogP2.04
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,2-difluoroethyl)-4-N-methylbenzene-1,2,4-triamine
CID 106751196
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
CID 102623676
2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
CID 102623910
2-[2-amino-5-[ethyl(2-ethylbutyl)amino]phenyl]acetonitrile
CID 102623926
2-[2-amino-5-[methoxy(methyl)amino]phenyl]acetonitrile
CID 102623942
2-[2-amino-5-[methyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102623899
2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
CID 102623938
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
CID 102623928
2-[2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]acetonitrile
CID 102624011
2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624728
2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
CID 102624101

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile (CID 102624712) is 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile is CN(CC(F)F)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile?
The InChIKey is FTEUVMNQPXBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-16(7-11(12)13)9-2-3-10(15)8(6-9)4-5-14/h2-3,6,11H,4,7,15H2,1H3.
What are the key properties of 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile has a molecular weight of 225.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).